4-cyclobutyl-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 739327
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(N1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(CNc1nc(C)cc(n1)C1CCC1)(C)C
• InChI: InChI=1S/C19H33N5/c1-5-23-9-11-24(12-10-23)19(3,4)14-20-18-21-15(2)13-17(22-18)16-7-6-8-16/h13,16H,5-12,14H2,1-4H3,(H,20,21,22)
• InChIKey: JYMJKAFLAMSSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.283263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29907006
• LogD (pH = 7.4): 1.462778
• Log P: 2.6081285
• 摩尔折射率: 101.9201 cm^3
• 极化性: 38.74818 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: 2.78
• LOG S: -2.98
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6