4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine

• ChemBase编号: 689892
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(cc(nc1N)c1c(OCC(C)C)cccc1)N1CCN(CC1)C
• Canonical SMILES: CC(COc1ccccc1c1cc(nc(n1)N)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)13-25-17-7-5-4-6-15(17)16-12-18(22-19(20)21-16)24-10-8-23(3)9-11-24/h4-7,12,14H,8-11,13H2,1-3H3,(H2,20,21,22)
• InChIKey: XKAQFYOFMRSUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-amine
• 别名: 4-(2-isobutoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.669615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0667787
• LogD (pH = 7.4): 3.1783986
• Log P: 3.5689242
• 摩尔折射率: 103.1325 cm^3
• 极化性: 39.83175 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 3.15
• LOG S: -3.37
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5