6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 619286
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1(c(cc2c1CN(Cc1nc3c(c(c1)O)cccc3Cl)CC2)C(=O)NC)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4O2/c1-22-20(27)16-8-12-6-7-25(11-17(12)24(16)2)10-13-9-18(26)14-4-3-5-15(21)19(14)23-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: NOWXGHWKBLRWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.90053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2970603
• LogD (pH = 7.4): 2.4329422
• Log P: 2.4364889
• 摩尔折射率: 106.0933 cm^3
• 极化性: 41.252262 Å^3
• 极化表面积: 70.39 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: 2.47
• LOG S: -4.11
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3