3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 625727
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(N2CCN(CC3(CCNC3)O)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CC1(O)CCNC1)C
• InChI: InChI=1S/C15H25N5O/c1-12-9-17-13(2)14(18-12)20-7-5-19(6-8-20)11-15(21)3-4-16-10-15/h9,16,21H,3-8,10-11H2,1-2H3
• InChIKey: PTZOWYFVIOVCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• 别名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.947444
• LogD (pH = 7.4): -3.8058472
• Log P: -0.8322726
• 摩尔折射率: 83.1923 cm^3
• 极化性: 31.996794 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.62
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3