2-amino-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 861908
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1c(N2CCN(CC3CCN(CC3)CCOC)CC2)cc(nc1N)O
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C17H30N6O2/c1-25-11-10-21-4-2-14(3-5-21)13-22-6-8-23(9-7-22)15-12-16(24)20-17(18)19-15/h12,14H,2-11,13H2,1H3,(H3,18,19,20,24)
• InChIKey: RSDRKEBQJMLYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.557078
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.535102
• LogD (pH = 7.4): -1.2522075
• Log P: 1.1805401
• 摩尔折射率: 101.7679 cm^3
• 极化性: 37.664658 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.72
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6