N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 832827
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N(Cc2ccccc2)CCN(C)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)19-21-13-16(17(25)22-19)18(26)24(12-11-23(4)5)14-15-9-7-6-8-10-15/h6-10,13H,11-12,14H2,1-5H3,(H,21,22,25)
• InChIKey: LFJBKXIWNFVAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.917087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4253608
• LogD (pH = 7.4): 3.2057817
• Log P: 4.3027477
• 摩尔折射率: 104.847 cm^3
• 极化性: 39.596878 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7