2-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}pyrazine

• ChemBase编号: 396972
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: N1(c2nccnc2)CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C17H29N5/c1-17(2,14-20-7-3-4-8-20)15-21-9-11-22(12-10-21)16-13-18-5-6-19-16/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: IAQPNRREEWZSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazin-1-yl}pyrazine
• 别名: 2-[4-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8280458
• LogD (pH = 7.4): -1.0486015
• Log P: 1.5435988
• 摩尔折射率: 91.7212 cm^3
• 极化性: 35.215904 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.17
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5