N4,N4,5-trimethyl-N2-[2-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 678265
• 分子式: C16H30N6
• 平均质量: 306.4496
• 单一同位素质量: 306.25319499
• SMILES: n1c(c(cnc1NCC(N1CCN(CC1)C)CC)C)N(C)C
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H30N6/c1-6-14(22-9-7-21(5)8-10-22)12-18-16-17-11-13(2)15(19-16)20(3)4/h11,14H,6-10,12H2,1-5H3,(H,17,18,19)
• InChIKey: KCGSRJQJAQGRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[2-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[2-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[2-(4-methylpiperazin-1-yl)butyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.963402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0859611
• LogD (pH = 7.4): 1.2460293
• Log P: 2.2220838
• 摩尔折射率: 95.6574 cm^3
• 极化性: 35.160053 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: 2.03
• LOG S: -2.16
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6