6-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 539925
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C20H23N5O/c1-5-14-6-7-18-16(9-14)17(8-13(2)24-18)19(26)25(4)12-15-10-22-20(21-3)23-11-15/h6-11H,5,12H2,1-4H3,(H,21,22,23)
• InChIKey: IXKCGZJIFLZNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4641535
• LogD (pH = 7.4): 2.4706962
• Log P: 2.4707801
• 摩尔折射率: 104.5015 cm^3
• 极化性: 39.618298 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: 1.76
• LOG S: -3.25
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5