N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 647308
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N5O/c1-12-14(17(23)22(2)11-15-18-8-9-19-15)10-20-16(21-12)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: IJELCZBWCUMEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9243836
• LogD (pH = 7.4): 1.5587214
• Log P: 1.583937
• 摩尔折射率: 98.4911 cm^3
• 极化性: 33.50287 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4