6-methyl-N4-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 315564
• 分子式: C14H26N6
• 平均质量: 278.39644
• 单一同位素质量: 278.22189486
• SMILES: n1c(nc(cc1NCCC(N1CCN(CC1)C)C)C)N
• Canonical SMILES: CN1CCN(CC1)C(CCNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C14H26N6/c1-11-10-13(18-14(15)17-11)16-5-4-12(2)20-8-6-19(3)7-9-20/h10,12H,4-9H2,1-3H3,(H3,15,16,17,18)
• InChIKey: RITDSKDDGNZWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.379901
• LogD (pH = 7.4): -1.5973763
• Log P: 0.44050023
• 摩尔折射率: 85.8209 cm^3
• 极化性: 31.475046 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 0.97
• LOG S: -0.44
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5