69689654
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255
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12.6703
12.6703
3.81
6.542
2.31
3.81
9.1401
8.2741
9.1401
4.81
3.81
5.31
5.676
3.31
4.81
4.81
5.676
3.944
3.31
7.4081
5.676
3.944
4.81
8.2741
3.31
3.81
10.0062
9.1401
10.0062
10.9001
10.9001
11.8062
11.8062
12.6664
12.6664
5.785
5.785
3.9177
3.2274
6.0746
5.2775
4.7023
5.3926
2.835
2.835
6.542
6.213
3.407
7.8066
7.0096
6.213
3.407
4.81
2
2
2.835
2.835
3.2731
4.12
4.3469
10.8929
10.8929
8.6032
9.6771
13.2864
12.664
12.0464
12.0464
12.664
13.2864
1.6222
-0.4261
-0.634
1.0981
-1.5
-2.366
1.5981
0.0981
-1.4019
1.0981
1.0981
0.2321
1.5981
0.2321
-0.634
2.0981
2.5981
2.5981
-1.5
1.5981
3.5981
3.5981
4.0981
1.0981
-3.232
-4.0981
1.0981
-0.4019
0.0981
1.6327
-0.4366
1.1189
0.0773
2.6222
-1.4261
-0.1665
0.6306
1.7087
1.3101
2.073
2.073
-1.2446
-0.846
0.6306
-0.1665
0.4781
2.2881
2.2881
2.073
2.073
3.9081
3.9081
4.7181
-2.0369
-0.9631
-2.8335
-3.6306
-4.4081
-4.635
-3.7881
2.2527
-1.0565
-1.7119
-1.7119
2.6246
3.2422
2.6198
-1.4237
-2.0461
-1.4285
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
679
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A003266264008288292122A00998A03EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0D30FA0400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-N'-ethyl-4-phenyl-1-piperidinecarboximidamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboximidamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H35N7O2/c1-4-30-25(28)33-12-10-26(11-13-33,18-8-6-5-7-9-18)17-29-16-23-31-20-15-22(35-3)21(34-2)14-19(20)24(27)32-23/h5-9,14-15,29H,4,10-13,16-17H2,1-3H3,(H2,28,30)(H2,27,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VEWQMBIHVHZDAD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.285223
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H35N7O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.6018
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN=C(N)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN=C(N)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
477.285223
35
0
0
0
0
0
0
0
1
26