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

• ChemBase编号: 596475
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: c1(=O)c(C(=O)NC(C(F)(F)F)c2cnccc2)cnc2n1c(ccc2)C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F3N4O2/c1-10-4-2-6-13-22-9-12(16(26)24(10)13)15(25)23-14(17(18,19)20)11-5-3-7-21-8-11/h2-9,14H,1H3,(H,23,25)
• InChIKey: MEQPUWNFTDIDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.013074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2045876
• LogD (pH = 7.4): 1.2556622
• Log P: 1.2657795
• 摩尔折射率: 89.1174 cm^3
• 极化性: 31.851784 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.34
• LOG S: -1.69
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4