4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 788019
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nc(nc(c2)O)C)cc1
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)nc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(24-13)12-16-4-6-17(7-5-16)20(27)21-9-8-18-11-19(26)23-15(3)22-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,27)(H,22,23,26)
• InChIKey: ZSDQKDXNWHJPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.008363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4136782
• LogD (pH = 7.4): 2.4164135
• Log P: 2.416459
• 摩尔折射率: 115.6632 cm^3
• 极化性: 38.71337 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6