4-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 722052
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(cc(nc1N)c1ccc(C(N2CCCCC2)C)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H32N6/c1-17(27-10-4-3-5-11-27)18-6-8-19(9-7-18)20-16-21(25-22(23)24-20)28-14-12-26(2)13-15-28/h6-9,16-17H,3-5,10-15H2,1-2H3,(H2,23,24,25)
• InChIKey: XZMSHWUCWWBTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.737734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6539881
• LogD (pH = 7.4): 1.0147172
• Log P: 3.6906302
• 摩尔折射率: 118.0286 cm^3
• 极化性: 45.497204 Å^3
• 极化表面积: 61.52 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: 2.96
• LOG S: -3.49
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4