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

• ChemBase编号: 565738
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-15-7-6-10-19-22-12-18(21(28)26(15)19)20(27)24(2)13-16-11-23-25(14-16)17-8-4-3-5-9-17/h3-12,14H,13H2,1-2H3
• InChIKey: OQIFIVTYGGSLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-4-oxo-N-[(1-phenylpyrazol-4-yl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 1.7780516
• LogD (pH = 7.4): 1.7780828
• Log P: 1.7780832
• 摩尔折射率: 109.4124 cm^3
• 极化性: 40.462032 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: 1.43
• LOG S: -3.14
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4