4-(azonan-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 635030
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(cc(nc1N)N1CCCCCCCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1CCCCCCCC1
• InChI: InChI=1S/C17H30N6/c1-21-10-12-23(13-11-21)16-14-15(19-17(18)20-16)22-8-6-4-2-3-5-7-9-22/h14H,2-13H2,1H3,(H2,18,19,20)
• InChIKey: ITCABIYYGUFWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azonan-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(azonan-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-azonan-1-yl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44080532
• LogD (pH = 7.4): 2.9786444
• Log P: 3.33579
• 摩尔折射率: 98.848 cm^3
• 极化性: 35.956646 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.57
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2