4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 357904
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H17N5O2S/c23-15(13-10-18-14-5-1-2-8-22(14)16(13)24)19-9-12-11-25-17(20-12)21-6-3-4-7-21/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,19,23)
• InChIKey: WWNJDMUTNPASTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2044934
• LogD (pH = 7.4): 1.2048657
• Log P: 1.2048719
• 摩尔折射率: 96.464 cm^3
• 极化性: 35.31227 Å^3
• 极化表面积: 77.9 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: -0.5
• LOG S: -2.67
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4