N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 490890
• 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)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCc1nc2n(c1)cccn2
• InChI: InChI=1S/C20H19N5O/c1-12-7-13(2)18-16(8-12)17(9-14(3)23-18)19(26)22-10-15-11-25-6-4-5-21-20(25)24-15/h4-9,11H,10H2,1-3H3,(H,22,26)
• InChIKey: LASMOFJEEHKTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.996781
• LogD (pH = 7.4): 2.0033398
• Log P: 2.003424
• 摩尔折射率: 101.4503 cm^3
• 极化性: 38.584995 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: 2.61
• LOG S: -5.06
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3