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

• ChemBase编号: 517324
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: c1(C(=O)NC(C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)cc(cc2)Cl
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1ccc(c2)Cl)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C20H19ClN4O/c1-11(2)24-20(26)16-8-17(25-18-7-14(21)5-6-15(16)18)13-9-22-19(23-10-13)12-3-4-12/h5-12H,3-4H2,1-2H3,(H,24,26)
• InChIKey: MESSPSBOBYGWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropylquinoline-4-carboxamide
• 别名: 7-chloro-2-(2-cyclopropylpyrimidin-5-yl)-N-isopropylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.263282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8058915
• LogD (pH = 7.4): 3.805929
• Log P: 3.8059294
• 摩尔折射率: 101.3787 cm^3
• 极化性: 41.064316 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: 3.76
• LOG S: -5.08
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4