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

• ChemBase编号: 674402
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: c1(c(ncnc1C)NCCCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1ncnc(c1C)C
• InChI: InChI=1S/C14H25N5/c1-12-13(2)16-11-17-14(12)15-5-4-6-19-9-7-18(3)8-10-19/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: UVZYIOBLTJFBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7244937
• LogD (pH = 7.4): -0.46640804
• Log P: 0.6874865
• 摩尔折射率: 81.7969 cm^3
• 极化性: 30.260866 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.49
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5