1-methyl-5-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 763059
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H18N6O/c1-25-12-24-16-9-13(4-5-17(16)25)20(27)26-8-6-15-18(23-11-22-15)19(26)14-3-2-7-21-10-14/h2-5,7,9-12,19H,6,8H2,1H3,(H,22,23)
• InChIKey: ZEPMJECGUSJQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-5-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzodiazole
• 别名: 5-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.33188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34722248
• LogD (pH = 7.4): 0.90541065
• Log P: 0.91859263
• 摩尔折射率: 101.2807 cm^3
• 极化性: 39.12832 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.87
• LOG S: -1.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2