N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 400743
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12C(C(=O)NCCc3nc4c(n3C)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H20N6O/c1-23-13-5-3-2-4-11(13)22-14(23)7-9-19-17(24)16-15-12(6-8-18-16)20-10-21-15/h2-5,10,16,18H,6-9H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MGIUMDRDEDZDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2332565
• LogD (pH = 7.4): 0.07867123
• Log P: 0.18142271
• 摩尔折射率: 90.1813 cm^3
• 极化性: 35.783947 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.55
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4