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

• ChemBase编号: 762332
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: C1(N(Cc2c(nccc2)N)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1cccnc1N
• InChI: InChI=1S/C18H23N7/c1-2-8-24-10-7-21-18(24)16-15-14(22-12-23-15)5-9-25(16)11-13-4-3-6-20-17(13)19/h3-4,6-7,10,12,16H,2,5,8-9,11H2,1H3,(H2,19,20)(H,22,23)
• InChIKey: SQDKIUAWFFEXLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23692535
• LogD (pH = 7.4): 1.1252899
• Log P: 1.1796756
• 摩尔折射率: 98.7596 cm^3
• 极化性: 36.906258 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.06
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5