N-cyclopropyl-4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 631821
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C23H23N3O3/c1-15-7-9-16(10-8-15)21-24-13-19(22(27)25-21)23(28)26(18-11-12-18)14-17-5-3-4-6-20(17)29-2/h3-10,13,18H,11-12,14H2,1-2H3,(H,24,25,27)
• InChIKey: ASSWQZPJLRJTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.109177
• LogD (pH = 7.4): 5.109005
• Log P: 5.109181
• 摩尔折射率: 122.6278 cm^3
• 极化性: 42.767876 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.64
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6