N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 603131
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c(C(=O)NCCn2c(ncc2)CC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-16-20-8-10-24(16)11-9-21-18(25)15-12-22-17(23-19(15)26)14-6-4-13(2)5-7-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: DLLDSUPYAYSXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.79878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.562178
• LogD (pH = 7.4): 3.4377697
• Log P: 3.6394145
• 摩尔折射率: 110.4522 cm^3
• 极化性: 37.72108 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6