8-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylquinoline

• ChemBase编号: 464109
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)c1c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)nc[nH]3)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H15ClN4O/c1-10-7-12(11-3-2-4-13(18)16(11)21-10)17(23)22-6-5-14-15(8-22)20-9-19-14/h2-4,7,9H,5-6,8H2,1H3,(H,19,20)
• InChIKey: OLXJJUBUHTVLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylquinoline
• IUPAC传统名: 8-chloro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methylquinoline
• 别名: 8-chloro-2-methyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinoline

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.051685
• LogD (pH = 7.4): 1.566307
• Log P: 1.5829709
• 摩尔折射率: 88.5901 cm^3
• 极化性: 34.6295 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1