5-hydroxy-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 753149
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ncc(nc2)O)C1)c1ncccn1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1c1ncccn1)NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C17H21N7O3/c1-10(2)22-16(27)13-6-11(9-24(13)17-18-4-3-5-19-17)23-15(26)12-7-21-14(25)8-20-12/h3-5,7-8,10-11,13H,6,9H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t11-,13+/m1/s1
• InChIKey: NVTWSYGKEJCAKM-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-pyrimidin-2-ylpyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.7086935
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.21937583
• LogD (pH = 7.4): -0.21985915
• Log P: -0.21774186
• 摩尔折射率: 97.0524 cm^3
• 极化性: 36.2597 Å^3
• 极化表面积: 133.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 133.23 Å^2
• 可自由旋转的化学键: 5