N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 506515
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)CC(c2ccccc2C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-8-6-7-11-20(16)21(18-9-4-3-5-10-18)15-22(27)24-13-12-19-14-23(28)26-17(2)25-19/h3-11,14,21H,12-13,15H2,1-2H3,(H,24,27)(H,25,26,28)
• InChIKey: DCZOPYZHSKUDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.008598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4522376
• LogD (pH = 7.4): 4.45224
• Log P: 4.452251
• 摩尔折射率: 110.7432 cm^3
• 极化性: 42.279194 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7