2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 822956
• 分子式: C19H34N6S
• 平均质量: 378.57846
• 单一同位素质量: 378.25656612
• SMILES: n1c(N2CCC(N3CCN(CC3)CC)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCC(CC1)N1CCN(CC1)CC
• InChI: InChI=1S/C19H34N6S/c1-3-5-14-26-19-21-17(20)15-18(22-19)25-8-6-16(7-9-25)24-12-10-23(4-2)11-13-24/h15-16H,3-14H2,1-2H3,(H2,20,21,22)
• InChIKey: VUANSIZXIUXXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4300888
• LogD (pH = 7.4): 1.5681621
• Log P: 3.2756262
• 摩尔折射率: 115.3558 cm^3
• 极化性: 43.107216 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.71
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7