N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 634451
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)20-23-12-16(18(27)24-20)19(28)25(4)14-17-22-10-11-26(17)13-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,23,24,27)
• InChIKey: XJLZBVQLVFYXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-tert-butyl-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7420344
• LogD (pH = 7.4): 4.258
• Log P: 4.2737675
• 摩尔折射率: 108.619 cm^3
• 极化性: 40.721703 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6