N-[(3R,4R)-3-hydroxy-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 704366
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: N1(C(=O)CSc2ncccn2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C16H18N6O3S/c23-13-9-22(14(24)10-26-16-19-3-1-4-20-16)7-2-11(13)21-15(25)12-8-17-5-6-18-12/h1,3-6,8,11,13,23H,2,7,9-10H2,(H,21,25)/t11-,13-/m1/s1
• InChIKey: FHKGHYLIHNRPNC-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(pyrimidin-2-ylthio)acetyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6918575
• LogD (pH = 7.4): -1.6917939
• Log P: -1.6917928
• 摩尔折射率: 95.1824 cm^3
• 极化性: 36.361576 Å^3
• 极化表面积: 121.2 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: 2
• Log P: -0.76
• LOG S: -2.59
• 极化表面积: 121.2 Å^2
• 可自由旋转的化学键: 5