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

• ChemBase编号: 489212
• 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(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-15-5-3-6-19-22-13-18(21(28)26(15)19)20(27)24(2)14-16-7-9-17(10-8-16)25-12-4-11-23-25/h3-13H,14H2,1-2H3
• InChIKey: LVIXJLSOSNDGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-4-oxo-N-[4-(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): 1.7780256
• LogD (pH = 7.4): 1.7780825
• Log P: 1.7780832
• 摩尔折射率: 109.4124 cm^3
• 极化性: 40.461475 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