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

• ChemBase编号: 602066
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)NCC)c(c(cc2)C)C
• Canonical SMILES: CCNc1ncc(cn1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H27N5O/c1-7-23-22-24-11-16(12-25-22)19-10-18(21(28)27(6)13(2)3)17-9-8-14(4)15(5)20(17)26-19/h8-13H,7H2,1-6H3,(H,23,24,25)
• InChIKey: LWTRINIKOMLROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,7,8-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-[2-(ethylamino)pyrimidin-5-yl]-N-isopropyl-N,7,8-trimethylquinoline-4-carboxamide
• 别名: 2-[2-(ethylamino)pyrimidin-5-yl]-N-isopropyl-N,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.759097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.846461
• LogD (pH = 7.4): 3.8470485
• Log P: 3.8470562
• 摩尔折射率: 114.4178 cm^3
• 极化性: 44.704777 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.17
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5