5-hydroxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 704608
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(CC(CNC(=O)c2ncc(nc2)O)CC1)C1CCOCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C15H22N4O3/c20-14-9-16-13(8-17-14)15(21)18-7-11-1-4-19(10-11)12-2-5-22-6-3-12/h8-9,11-12H,1-7,10H2,(H,17,20)(H,18,21)
• InChIKey: KECIMPAYUFOUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.434565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.090564
• LogD (pH = 7.4): -2.9595788
• Log P: -1.2776095
• 摩尔折射率: 81.6865 cm^3
• 极化性: 31.216776 Å^3
• 极化表面积: 87.58 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: 1.34
• LOG S: -2.58
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4