5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 834983
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(nc(c(c1NCCCN1CCN(CC1)C)C)C)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C18H32N6/c1-15-16(2)20-18(24-9-4-5-10-24)21-17(15)19-7-6-8-23-13-11-22(3)12-14-23/h4-14H2,1-3H3,(H,19,20,21)
• InChIKey: WIRABQONLNEYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6689842
• LogD (pH = 7.4): 0.38236603
• Log P: 1.8801138
• 摩尔折射率: 103.7125 cm^3
• 极化性: 38.036324 Å^3
• 极化表面积: 47.53 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.81
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6