4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 857937
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCc1nocc1
• InChI: InChI=1S/C15H13N5O2/c1-10-13(15(21)18-8-12-4-6-22-20-12)9-17-14(19-10)11-3-2-5-16-7-11/h2-7,9H,8H2,1H3,(H,18,21)
• InChIKey: KUDZHDVAPNCWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71812505
• LogD (pH = 7.4): 0.72633463
• Log P: 0.72644114
• 摩尔折射率: 90.0755 cm^3
• 极化性: 29.963 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 0.29
• LOG S: -2.91
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4