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

• ChemBase编号: 332992
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(C(=O)NC2CCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)NC1CCC1
• InChI: InChI=1S/C21H19ClN4O/c22-14-6-7-18-16(8-14)17(21(27)25-15-2-1-3-15)9-19(26-18)13-10-23-20(24-11-13)12-4-5-12/h6-12,15H,1-5H2,(H,25,27)
• InChIKey: HAIZCRSDJGWIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-cyclobutyl-2-(2-cyclopropylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-cyclobutyl-2-(2-cyclopropylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-cyclobutyl-2-(2-cyclopropyl-5-pyrimidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.901637
• LogD (pH = 7.4): 3.9016736
• Log P: 3.901674
• 摩尔折射率: 104.0235 cm^3
• 极化性: 42.17083 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.83
• LOG S: -5.24
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4