N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 859697
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12nc(cn1cccn2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H17N5O/c1-12-4-5-17-15(8-12)16(9-13(2)22-17)18(25)21-10-14-11-24-7-3-6-20-19(24)23-14/h3-9,11H,10H2,1-2H3,(H,21,25)
• InChIKey: GCJGKHKFLIALDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.008279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4833071
• LogD (pH = 7.4): 1.4899178
• Log P: 1.4900025
• 摩尔折射率: 96.4091 cm^3
• 极化性: 36.819363 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.56
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3