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

• ChemBase编号: 727786
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C17H18N6/c18-17-12(4-3-8-20-17)10-23-9-6-13-15(22-11-21-13)16(23)14-5-1-2-7-19-14/h1-5,7-8,11,16H,6,9-10H2,(H2,18,20)(H,21,22)
• InChIKey: NASLQHHMFJDVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• 别名: 3-[(4-pyridin-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: 12.9194765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08625553
• LogD (pH = 7.4): 0.93820715
• Log P: 0.9857722
• 摩尔折射率: 89.6294 cm^3
• 极化性: 33.748383 Å^3
• 极化表面积: 83.72 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: -0.67
• LOG S: 0.14
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3