69038830
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5.4641
5.4641
2.866
8.9561
8.9446
9.8622
9.7932
10.6765
4.5981
4.5981
3.732
2.866
3.732
5.4641
2
6.3301
6.3301
7.1962
8.0622
8.0622
7.1962
8.9561
10.6534
9.8622
5.4641
9.8047
10.6418
11.5251
11.502
9.77
11.4904
9.7585
10.6187
4.5981
5.2087
4.8101
3.3335
4.1306
4.1306
3.3335
2.2554
2.654
6.0747
5.6762
2.31
1.4631
1.69
7.1962
7.1962
8.4041
10.6605
10.3979
4.8441
5.4641
6.0841
11.8289
12.0656
11.2213
12.0425
9.2367
11.2098
10.6837
12.0237
9.218
10.6115
2.5271
0.5271
5.0271
2.5618
-0.5074
1.0063
-2.0174
-0.5275
4.0271
5.0271
3.5271
4.0271
5.5271
3.5271
5.5271
2.0271
1.0271
2.5271
2.0271
1.0271
0.5271
0.4925
-2.5273
2.048
-0.4729
-1.0174
-3.5273
-2.0374
-4.0373
-4.0172
-5.0372
-5.0172
-5.5271
3.4071
4.9195
5.6098
3.0522
3.0522
6.0021
6.0021
4.1348
3.4445
3.4195
4.1098
6.0641
5.8371
4.9902
3.1471
-0.0929
-0.8112
-1.9074
2.36
-0.4729
-1.0929
-0.4729
-2.5779
-1.7336
-1.4969
-3.7335
-3.701
-0.8437
0.0925
-5.3534
-5.3209
-6.1471
8
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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
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D2CE19E0637F6F7C81400A003266364008288293122A009D8203EEC988D2EA2C4F9DB863C2AEEC01BCAE827B0D0930E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]-2-[(1R)-1-phenylethyl]guanidine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]-2-[(1R)-1-phenylethyl]guanidine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-2-[(1R)-1-phenylethyl]guanidine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-2-[(1R)-1-phenylethyl]guanidine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]-2-[(1R)-1-phenylethyl]guanidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H32N6O2/c1-17(19-7-5-4-6-8-19)29-25(26)30-24-20-13-22(32-3)23(14-21(20)27-16-28-24)33-15-18-9-11-31(2)12-10-18/h4-8,13-14,16-18H,9-12,15H2,1-3H3,(H3,26,27,28,29,30)/t17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ILUKKXFGIJWRSI-QGZVFWFLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.258674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H32N6O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.56058
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1=CC=CC=C1)N=C(N)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H](C1=CC=CC=C1)N=C(N)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
97.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.258674
33
1
1
0
0
0
0
0
1
7