2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 833348
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(nc(cc1NCc1c(N2CCN(CC2)C)nccc1)OC)OC
• Canonical SMILES: COc1cc(NCc2cccnc2N2CCN(CC2)C)nc(n1)OC
• InChI: InChI=1S/C17H24N6O2/c1-22-7-9-23(10-8-22)16-13(5-4-6-18-16)12-19-14-11-15(24-2)21-17(20-14)25-3/h4-6,11H,7-10,12H2,1-3H3,(H,19,20,21)
• InChIKey: PNXIIQPYCMZEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 2,6-dimethoxy-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.483423
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.12467581
• LogD (pH = 7.4): 1.8219625
• Log P: 2.1312938
• 摩尔折射率: 99.6634 cm^3
• 极化性: 36.416355 Å^3
• 极化表面积: 75.64 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: 1
• Log P: 2.11
• LOG S: -3.0
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 4