N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 584986
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C18H19N5O/c1-13-10-16(21-14(2)20-13)18(24)22-17(11-23-9-8-19-12-23)15-6-4-3-5-7-15/h3-10,12,17H,11H2,1-2H3,(H,22,24)
• InChIKey: NUGGAWFPBRYSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1386365
• LogD (pH = 7.4): 1.7129858
• Log P: 1.7868996
• 摩尔折射率: 91.7646 cm^3
• 极化性: 34.5908 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.29
• LOG S: -3.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5