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

• ChemBase编号: 697219
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(=O)n2c(ncc1C(=O)NCCc1nc[nH]c1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O2/c1-10-3-2-4-13-18-8-12(15(22)20(10)13)14(21)17-6-5-11-7-16-9-19-11/h2-4,7-9H,5-6H2,1H3,(H,16,19)(H,17,21)
• InChIKey: JYLFPSKYHYYYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1204956
• LogD (pH = 7.4): -0.38342324
• Log P: -0.33139676
• 摩尔折射率: 83.286 cm^3
• 极化性: 30.233976 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.07
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4