2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 586259
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)C1CC1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C1CC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H21N3O4/c1-2-21(10-15(23)12-4-3-5-13(22)8-12)18(25)14-9-19-16(11-6-7-11)20-17(14)24/h3-5,8-9,11,15,22-23H,2,6-7,10H2,1H3,(H,19,20,24)
• InChIKey: AWVDJWDJPSYLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3489065
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6805675
• LogD (pH = 7.4): 2.6757944
• Log P: 2.6806307
• 摩尔折射率: 93.2167 cm^3
• 极化性: 34.928654 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.46
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6