6-methyl-4-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 767559
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1n[nH]c(c1)c1ccccc1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-13-6-5-9-18-21-12-16(20(27)25(13)18)19(26)22-11-15-10-17(24-23-15)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: YNYYCUWTLQHBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.505591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4214218
• LogD (pH = 7.4): 1.4214373
• Log P: 1.421471
• 摩尔折射率: 104.3329 cm^3
• 极化性: 39.29265 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4