4-hydroxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 850268
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-16-8-6-7-11-18(16)15-25(12-13-28-2)22(27)19-14-23-20(24-21(19)26)17-9-4-3-5-10-17/h3-11,14H,12-13,15H2,1-2H3,(H,23,24,26)
• InChIKey: SMDXCUUCMKMJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-N-(2-methylbenzyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7504115
• LogD (pH = 7.4): 4.750238
• Log P: 4.7504153
• 摩尔折射率: 119.9969 cm^3
• 极化性: 41.673473 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7