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

• ChemBase编号: 582414
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2nc(nc(c2)O)C)cc1
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)n2nc(cc2C)C)nc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-10-13(2)24(23-12)17-6-4-15(5-7-17)19(26)20-9-8-16-11-18(25)22-14(3)21-16/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: AIMJTKMSBRPINX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.3408666
• LogD (pH = 7.4): 2.342167
• Log P: 2.342194
• 摩尔折射率: 100.5089 cm^3
• 极化性: 37.622246 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.008579
• 质子受体: 5