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

• ChemBase编号: 827973
• 分子式: C18H14N6O3
• 平均质量: 362.34216
• 单一同位素质量: 362.11273834
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H14N6O3/c1-23(11-15-21-16(22-27-15)12-5-7-19-8-6-12)17(25)13-10-20-14-4-2-3-9-24(14)18(13)26/h2-10H,11H2,1H3
• InChIKey: IPZUAGPYCOATDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.049378
• LogD (pH = 7.4): 1.0499203
• Log P: 1.0499272
• 摩尔折射率: 108.4289 cm^3
• 极化性: 36.08929 Å^3
• 极化表面积: 104.79 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: 7
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.34
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 4