N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide

• ChemBase编号: 599794
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(nc(nc1)c1ccccc1)O)C(=O)N(CCCc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-25(15-9-12-17-10-5-3-6-11-17)22(27)19-16-23-20(24-21(19)26)18-13-7-4-8-14-18/h3-8,10-11,13-14,16H,2,9,12,15H2,1H3,(H,23,24,26)
• InChIKey: TVELTDMJKNBRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-phenyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.69
• LOG S: -4.99
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 5.4139934
• LogD (pH = 7.4): 5.4138227
• Log P: 5.413997
• 摩尔折射率: 118.0168 cm^3
• 极化性: 41.07179 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.783671
• 质子受体: 4
• 质子供体: 1