N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 466828
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H16N6O/c1-22(11-14-17-7-8-18-14)15(23)12-9-19-16(20-10-12)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)(H,19,20,21)
• InChIKey: XAFVCMXYWKLGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.395619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51535404
• LogD (pH = 7.4): 1.1208996
• Log P: 1.1456093
• 摩尔折射率: 86.9207 cm^3
• 极化性: 32.206696 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.49
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5