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

• ChemBase编号: 662404
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: c1(c(ncnc1C)NCC(N1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)C(CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C14H25N5/c1-11(19-7-5-18(4)6-8-19)9-15-14-12(2)13(3)16-10-17-14/h10-11H,5-9H2,1-4H3,(H,15,16,17)
• InChIKey: SRNJJOYEKLGICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[2-(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): -2.1354408
• LogD (pH = 7.4): 0.11142444
• Log P: 1.0441018
• 摩尔折射率: 81.3503 cm^3
• 极化性: 30.260834 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -0.42
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4