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

• ChemBase编号: 622971
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(cc(nc1C)CNC(=O)CC(c1c(C)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)CC(c2ccccc2C)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-8-6-7-11-19(15)20(17-9-4-3-5-10-17)13-21(26)23-14-18-12-22(27)25-16(2)24-18/h3-12,20H,13-14H2,1-2H3,(H,23,26)(H,24,25,27)
• InChIKey: IWTABBGEWVRFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.959013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.261463
• LogD (pH = 7.4): 4.2614584
• Log P: 4.2614703
• 摩尔折射率: 106.0438 cm^3
• 极化性: 40.434223 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.38
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6