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

• ChemBase编号: 853961
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12nc(cn1cccn2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C20H19N5O/c1-3-14-5-6-18-16(10-14)17(9-13(2)23-18)19(26)22-11-15-12-25-8-4-7-21-20(25)24-15/h4-10,12H,3,11H2,1-2H3,(H,22,26)
• InChIKey: DHSOKFRVWHXHNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9280351
• LogD (pH = 7.4): 1.9344884
• Log P: 1.9345711
• 摩尔折射率: 101.0101 cm^3
• 极化性: 38.662476 Å^3
• 极化表面积: 72.18 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: 2.68
• LOG S: -5.12
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4