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

• ChemBase编号: 332842
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(cc(nc1N)c1c(OC(C)C)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccccc1OC(C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)24-16-7-5-4-6-14(16)15-12-17(21-18(19)20-15)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3,(H2,19,20,21)
• InChIKey: VQSXAMPQCOIGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.669458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5971934
• LogD (pH = 7.4): 2.7075672
• Log P: 3.0980039
• 摩尔折射率: 98.5557 cm^3
• 极化性: 37.98655 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.82
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4