N,8-dimethyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 742928
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)C(C)C)c(ccc2)C
• Canonical SMILES: CC(c1ncc(cn1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H26N4O/c1-13(2)21-23-11-16(12-24-21)19-10-18(22(27)26(6)14(3)4)17-9-7-8-15(5)20(17)25-19/h7-14H,1-6H3
• InChIKey: RKIVKIFBKMXHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N,8-dimethylquinoline-4-carboxamide
• 别名: N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4474916
• LogD (pH = 7.4): 4.4475684
• Log P: 4.4475694
• 摩尔折射率: 108.314 cm^3
• 极化性: 43.59298 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: 3.39
• LOG S: -4.73
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4