(1R,9S)-5-amino-3-[4-(1H-imidazol-1-yl)phenyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase编号: 429562
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)c1ccc(n2cncc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)n1cncc1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C20H18N6/c21-10-15-18(12-1-4-14(5-2-12)26-8-7-23-11-26)19-16-6-3-13(24-16)9-17(19)25-20(15)22/h1-2,4-5,7-8,11,13,16,24H,3,6,9H2,(H2,22,25)/t13-,16+/m0/s1
• InChIKey: QNIQCNYAIWKZRM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-(1H-imidazol-1-yl)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[4-(imidazol-1-yl)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-[4-(1H-imidazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.531918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7609457
• LogD (pH = 7.4): -0.74514097
• Log P: 1.9409834
• 摩尔折射率: 110.5824 cm^3
• 极化性: 39.665493 Å^3
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.83
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2