2-methyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-5-propylpyrimidin-4-amine

• ChemBase编号: 500652
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(nc(ncc1CCC)C)NC(CN1CCN(CC1)C)(C)C
• Canonical SMILES: CCCc1cnc(nc1NC(CN1CCN(CC1)C)(C)C)C
• InChI: InChI=1S/C17H31N5/c1-6-7-15-12-18-14(2)19-16(15)20-17(3,4)13-22-10-8-21(5)9-11-22/h12H,6-11,13H2,1-5H3,(H,18,19,20)
• InChIKey: HVQPQOPYJNSULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-5-propylpyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-5-propylpyrimidin-4-amine
• 别名: N-[1,1-dimethyl-2-(4-methylpiperazin-1-yl)ethyl]-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.219683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8175582
• LogD (pH = 7.4): 1.5010892
• Log P: 2.4716403
• 摩尔折射率: 95.2234 cm^3
• 极化性: 35.79214 Å^3
• 极化表面积: 44.29 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: 2.55
• LOG S: -2.6
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6