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

• ChemBase编号: 768067
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(cc(nc1N)c1ccc(cc1)C(C)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H25N5/c1-13(2)14-4-6-15(7-5-14)16-12-17(21-18(19)20-16)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3,(H2,19,20,21)
• InChIKey: GKMXYIWHYKDUCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.741753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6473634
• LogD (pH = 7.4): 3.2612107
• Log P: 3.7273014
• 摩尔折射率: 97.1159 cm^3
• 极化性: 37.25328 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.16
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3