N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 427615
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H18N6O2/c1-13(15-12-23-26(14(15)2)18-8-3-5-9-21-18)24-19(27)16-11-22-17-7-4-6-10-25(17)20(16)28/h3-13H,1-2H3,(H,24,27)
• InChIKey: NGFCFXVVAHBNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3451289
• LogD (pH = 7.4): 1.3452535
• Log P: 1.3452559
• 摩尔折射率: 106.4217 cm^3
• 极化性: 38.834457 Å^3
• 极化表面积: 92.48 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.38
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4