9-hydroxy-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 650922
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H19N3O4S/c23-16-4-1-6-22-17(16)20-9-15(19(22)25)18(24)21(10-13-5-8-27-12-13)11-14-3-2-7-26-14/h1,4-6,8-9,12,14,23H,2-3,7,10-11H2
• InChIKey: SZYPNRUQSLNQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.208984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4423137
• LogD (pH = 7.4): 1.4357102
• Log P: 1.4423987
• 摩尔折射率: 102.5595 cm^3
• 极化性: 38.220505 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.39
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5