2-methyl-N-(1,2-oxazol-3-ylmethyl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 464978
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCc1nocc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H14N4O2/c1-11-17-10-14(15(19-11)12-5-3-2-4-6-12)16(21)18-9-13-7-8-22-20-13/h2-8,10H,9H2,1H3,(H,18,21)
• InChIKey: QGHIXTAJTANAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.734899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9600425
• LogD (pH = 7.4): 1.960206
• Log P: 1.9602083
• 摩尔折射率: 81.6184 cm^3
• 极化性: 31.50557 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.94
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4