9-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 734701
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n12c(=O)c(C(=O)Nc3n4c(nc3)CCCC4)cnc1c(ccc2)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H15N5O3/c22-11-4-3-7-21-14(11)18-8-10(16(21)24)15(23)19-13-9-17-12-5-1-2-6-20(12)13/h3-4,7-9,22H,1-2,5-6H2,(H,19,23)
• InChIKey: YRILJKSTMPOZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.125412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35946637
• LogD (pH = 7.4): 0.26513967
• Log P: 0.30192032
• 摩尔折射率: 88.2899 cm^3
• 极化性: 31.847775 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.1
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 2