N-[(2S)-butan-2-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]-8-methylquinoline-4-carboxamide

• ChemBase编号: 732496
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c2c(c(C(=O)N[C@H](CC)C)cc1c1cnc(nc1)N(C)C)cccc2C
• Canonical SMILES: CC[C@@H](NC(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C21H25N5O/c1-6-14(3)24-20(27)17-10-18(15-11-22-21(23-12-15)26(4)5)25-19-13(2)8-7-9-16(17)19/h7-12,14H,6H2,1-5H3,(H,24,27)/t14-/m0/s1
• InChIKey: CSFJZVPLIKFQGC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-butan-2-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]-8-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(2S)-butan-2-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]-8-methylquinoline-4-carboxamide
• 别名: 2-[2-(dimethylamino)pyrimidin-5-yl]-8-methyl-N-[(1S)-1-methylpropyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.479699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9105394
• LogD (pH = 7.4): 3.9109337
• Log P: 3.9109387
• 摩尔折射率: 108.4901 cm^3
• 极化性: 42.940193 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: 4.05
• LOG S: -5.31
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5