6-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 728435
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1nocc1)cccc2C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NCc1ccon1
• InChI: InChI=1S/C14H12N4O3/c1-9-3-2-4-12-15-8-11(14(20)18(9)12)13(19)16-7-10-5-6-21-17-10/h2-6,8H,7H2,1H3,(H,16,19)
• InChIKey: CLADQAPGZUMXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.396615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08539433
• LogD (pH = 7.4): -0.085397944
• Log P: -0.08539407
• 摩尔折射率: 77.0738 cm^3
• 极化性: 27.602432 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.09
• 极化表面积: 89.5 Å^2
• 可自由旋转的化学键: 3