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

• ChemBase编号: 722682
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-2-20-18(25)15-9-6-10-23(15)19(26)14-11-21-16(22-17(14)24)12-27-13-7-4-3-5-8-13/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3,(H,20,25)(H,21,22,24)/t15-/m0/s1
• InChIKey: NNWALJREAKMBON-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.556012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.156052
• LogD (pH = 7.4): 2.1557615
• Log P: 2.156056
• 摩尔折射率: 99.3134 cm^3
• 极化性: 37.51996 Å^3
• 极化表面积: 104.65 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: 2
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6