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

• ChemBase编号: 834733
• 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)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C15H25N5O/c1-2-13-9-14(18-12-17-13)20-7-5-19(6-8-20)11-15(21)3-4-16-10-15/h9,12,16,21H,2-8,10-11H2,1H3
• InChIKey: CHDVJVUDPLIZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.209027
• LogD (pH = 7.4): -2.741275
• Log P: 0.24872759
• 摩尔折射率: 84.2058 cm^3
• 极化性: 32.069324 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 0.16
• LOG S: -0.45
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4