N-ethyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 580501
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)COc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H23N3O4/c1-3-25(14-16-8-7-11-18(12-16)28-2)22(27)19-13-23-20(24-21(19)26)15-29-17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3,(H,23,24,26)
• InChIKey: KRBXRSLJBWMBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-(3-methoxybenzyl)-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.563055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1681705
• LogD (pH = 7.4): 4.1678843
• Log P: 4.168174
• 摩尔折射率: 110.2994 cm^3
• 极化性: 41.734623 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.2
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8