N-ethyl-5-hydroxy-N-[2-(pyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 549341
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C(=O)(c1ncc(nc1)O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(cn1)O)CCN1CCCC1
• InChI: InChI=1S/C13H20N4O2/c1-2-17(8-7-16-5-3-4-6-16)13(19)11-9-15-12(18)10-14-11/h9-10H,2-8H2,1H3,(H,15,18)
• InChIKey: LDSITZFVQGQEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-hydroxy-N-[2-(pyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-5-hydroxy-N-[2-(pyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-ethyl-5-hydroxy-N-(2-pyrrolidin-1-ylethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4215195
• LogD (pH = 7.4): -0.65157855
• Log P: 0.13902137
• 摩尔折射率: 72.8471 cm^3
• 极化性: 27.543026 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5