6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 680902
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C21H21ClN4O/c1-12(2)26(3)21(27)17-9-19(25-18-7-6-15(22)8-16(17)18)14-10-23-20(24-11-14)13-4-5-13/h6-13H,4-5H2,1-3H3
• InChIKey: PWVZZUMGEFMTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 6-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropyl-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0414796
• LogD (pH = 7.4): 4.041516
• Log P: 4.0415163
• 摩尔折射率: 106.2754 cm^3
• 极化性: 42.904625 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.11
• LOG S: -4.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4