N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 790349
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-24(12-15-10-22-25(5-2)13-15)20(27)17-11-21-18(23-19(17)26)16-8-6-14(3)7-9-16/h6-11,13H,4-5,12H2,1-3H3,(H,21,23,26)
• InChIKey: IDDNUMLWCSMHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9116971
• LogD (pH = 7.4): 3.9116006
• Log P: 3.911776
• 摩尔折射率: 127.354 cm^3
• 极化性: 39.549015 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: 1.78
• LOG S: -3.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6