N,2,7,8-tetramethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 604425
• 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)c(c(cc2)C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(C)nc2c1ccc(c2C)C)C
• InChI: InChI=1S/C20H23N5O/c1-12-6-7-16-17(8-13(2)24-18(16)14(12)3)19(26)25(5)11-15-9-22-20(21-4)23-10-15/h6-10H,11H2,1-5H3,(H,21,22,23)
• InChIKey: BJMYCNLNAXHWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7,8-tetramethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N,2,7,8-tetramethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinoline-4-carboxamide
• 别名: N,2,7,8-tetramethyl-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): 2.5287616
• LogD (pH = 7.4): 2.5394945
• Log P: 2.5396328
• 摩尔折射率: 104.9417 cm^3
• 极化性: 39.540512 Å^3
• 极化表面积: 71.01 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: 1.69
• LOG S: -3.19
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4