N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 720311
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c1-23(14-15-6-4-7-16(12-15)25-11-5-9-22-25)19(26)17-13-21-18-8-2-3-10-24(18)20(17)27/h2-13H,14H2,1H3
• InChIKey: YLUIQXDWCVJXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5759531
• LogD (pH = 7.4): 1.5760098
• Log P: 1.5760105
• 摩尔折射率: 103.5933 cm^3
• 极化性: 38.6204 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4