N,7,8-trimethyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 695754
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C
• Canonical SMILES: CC(c1ncc(cn1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C23H28N4O/c1-13(2)22-24-11-17(12-25-22)20-10-19(23(28)27(7)14(3)4)18-9-8-15(5)16(6)21(18)26-20/h8-14H,1-7H3
• InChIKey: IRFBMBVBXSLZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-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,7,8-trimethylquinoline-4-carboxamide
• 别名: N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9472437
• LogD (pH = 7.4): 4.947375
• Log P: 4.9473763
• 摩尔折射率: 113.3552 cm^3
• 极化性: 45.357292 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: 3.83
• LOG S: -5.22
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4