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

• ChemBase编号: 694302
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H15N5O3/c1-23(12-14-10-16(22-27-14)13-5-7-20-8-6-13)18(25)15-11-21-17-4-2-3-9-24(17)19(15)26/h2-11H,12H2,1H3
• InChIKey: IZFUHFLCFQACRT-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-oxazol-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-oxazol-5-yl]methyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-methyl-4-oxo-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58534807
• LogD (pH = 7.4): 0.59008104
• Log P: 0.5901418
• 摩尔折射率: 99.1584 cm^3
• 极化性: 37.59304 Å^3
• 极化表面积: 91.9 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: 0
• Log P: -0.98
• LOG S: -2.31
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 4