2-{1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 816363
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(N2CC(N(CC2)C)CCO)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O2/c1-19-7-8-21(12-13(19)4-9-22)15-11-17-10-14(18-15)16(23)20-5-2-3-6-20/h10-11,13,22H,2-9,12H2,1H3
• InChIKey: COPKZMDXWPDYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.26368
• LogD (pH = 7.4): -0.6817231
• Log P: -0.39321306
• 摩尔折射率: 89.4051 cm^3
• 极化性: 33.491035 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.34
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4