N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 491391
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccno1
• InChI: InChI=1S/C16H15N5O2/c1-21(11-14-7-8-19-23-14)15(22)12-9-17-16(18-10-12)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)
• InChIKey: LZRANIYGNFHXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(5-isoxazolylmethyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.81012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4754537
• LogD (pH = 7.4): 1.4754575
• Log P: 1.4754593
• 摩尔折射率: 85.9584 cm^3
• 极化性: 31.394281 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.57
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5