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

• ChemBase编号: 765495
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCCc1c(ccs1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(NCCc2sccc2C)nc(n1)N
• InChI: InChI=1S/C16H24N6S/c1-12-4-10-23-13(12)3-5-18-14-11-15(20-16(17)19-14)22-8-6-21(2)7-9-22/h4,10-11H,3,5-9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: IIXZAIQXXDISSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.052288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08113494
• LogD (pH = 7.4): 2.5695436
• Log P: 2.9558892
• 摩尔折射率: 100.0773 cm^3
• 极化性: 35.56789 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.01
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5