3-{5-[(2-aminopyridin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

• ChemBase编号: 500056
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(C#N)ccc1)Cc1c(nccc1)N
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1N
• InChI: InChI=1S/C19H18N6/c20-10-13-3-1-4-14(9-13)18-17-16(23-12-24-17)6-8-25(18)11-15-5-2-7-22-19(15)21/h1-5,7,9,12,18H,6,8,11H2,(H2,21,22)(H,23,24)
• InChIKey: XXBQHDCMSQPUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-aminopyridin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• IUPAC传统名: 3-{5-[(2-aminopyridin-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.938946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5279895
• LogD (pH = 7.4): 1.616188
• Log P: 1.6736904
• 摩尔折射率: 97.8799 cm^3
• 极化性: 36.477673 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -1.1
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3