N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 418766
• 分子式: C18H13N3O3S
• 平均质量: 351.37912
• 单一同位素质量: 351.06776229
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H13N3O3S/c22-14-2-1-6-21-16(14)19-10-13(18(21)24)17(23)20-9-11-3-4-15-12(8-11)5-7-25-15/h1-8,10,22H,9H2,(H,20,23)
• InChIKey: BGXSOEBBPLPUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.354262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8956556
• LogD (pH = 7.4): 1.8909192
• Log P: 1.8957164
• 摩尔折射率: 95.6424 cm^3
• 极化性: 36.490555 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 2.9
• LOG S: -4.24
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3