N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 706317
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12nc(cn1cccn2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H17N5O3/c1-26-12-3-4-15-13(7-12)14(8-16(24)22-15)17(25)20-9-11-10-23-6-2-5-19-18(23)21-11/h2-7,10,14H,8-9H2,1H3,(H,20,25)(H,22,24)
• InChIKey: RZWHCKKESQWSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.377145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36275706
• LogD (pH = 7.4): -0.3615956
• Log P: -0.36158034
• 摩尔折射率: 96.4299 cm^3
• 极化性: 35.43972 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.78
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4