N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 442195
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-15-23-12-17(19(24-15)16-8-6-5-7-9-16)20(27)25-18(21(2,3)4)13-26-11-10-22-14-26/h5-12,14,18H,13H2,1-4H3,(H,25,27)
• InChIKey: NPHZLAOZUUVQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.100187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5265913
• LogD (pH = 7.4): 3.1010497
• Log P: 3.175332
• 摩尔折射率: 105.839 cm^3
• 极化性: 41.561066 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6