(2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 414822
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-20-18(25)15-5-4-10-23(15)19(26)14-11-21-16(22-17(14)24)13-8-6-12(2)7-9-13/h6-9,11,15H,3-5,10H2,1-2H3,(H,20,25)(H,21,22,24)/t15-/m0/s1
• InChIKey: DOWKHEMENINFIB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0110593
• LogD (pH = 7.4): 3.0108857
• Log P: 3.011063
• 摩尔折射率: 109.1792 cm^3
• 极化性: 37.40559 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.776743

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4