N-[(2-ethoxypyridin-3-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 498034
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1c(nccc1)OCC)cccc2C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H18N4O3/c1-3-25-17-13(7-5-9-19-17)10-21-16(23)14-11-20-15-8-4-6-12(2)22(15)18(14)24/h4-9,11H,3,10H2,1-2H3,(H,21,23)
• InChIKey: RZVIAVOSOYYKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.431569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0438992
• LogD (pH = 7.4): 1.0445024
• Log P: 1.0445105
• 摩尔折射率: 95.5224 cm^3
• 极化性: 35.02979 Å^3
• 极化表面积: 83.89 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: 1.2
• LOG S: -2.69
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5