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

• ChemBase编号: 568622
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: n1c(cc(nc1N)N1CCC(N2CCC(CC2)O)CC1)N1CCN(CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nc(N)nc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N7O/c1-23-10-12-26(13-11-23)18-14-17(21-19(20)22-18)25-6-2-15(3-7-25)24-8-4-16(27)5-9-24/h14-16,27H,2-13H2,1H3,(H2,20,21,22)
• InChIKey: WNLPGKQDFHESNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.173128
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.4675317
• LogD (pH = 7.4): -1.5765944
• Log P: 0.4965836
• 摩尔折射率: 112.0784 cm^3
• 极化性: 41.06535 Å^3
• 极化表面积: 84.99 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: 0.37
• LOG S: -1.25
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3