(2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 700077
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c1-2-19-16(24)13-6-4-8-22(13)17(25)12-10-20-14(21-15(12)23)11-5-3-7-18-9-11/h3,5,7,9-10,13H,2,4,6,8H2,1H3,(H,19,24)(H,20,21,23)/t13-/m0/s1
• InChIKey: WCRKNUZSWVQPRK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.732029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2695144
• LogD (pH = 7.4): 1.2771897
• Log P: 1.277489
• 摩尔折射率: 101.9811 cm^3
• 极化性: 34.77665 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.92
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4