2-(1-butyl-5-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 652072
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(c2nc(nn2CCCC)CC(=O)N)c(=O)n2c(nc1)c(ccc2)O
• Canonical SMILES: CCCCn1nc(nc1c1cnc2n(c1=O)cccc2O)CC(=O)N
• InChI: InChI=1S/C16H18N6O3/c1-2-3-7-22-14(19-13(20-22)8-12(17)24)10-9-18-15-11(23)5-4-6-21(15)16(10)25/h4-6,9,23H,2-3,7-8H2,1H3,(H2,17,24)
• InChIKey: CZZLGJVYTMCRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-5-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(1-butyl-5-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl}-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[1-butyl-5-(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.193302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5174235
• LogD (pH = 7.4): 1.5105789
• Log P: 1.5175115
• 摩尔折射率: 103.5676 cm^3
• 极化性: 33.694763 Å^3
• 极化表面积: 126.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 128.4 Å^2
• 可自由旋转的化学键: 6