2-(butylsulfanyl)-6-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 862231
• 分子式: C17H30N6S
• 平均质量: 350.5253
• 单一同位素质量: 350.22526599
• SMILES: n1c(N2CC(N3CCN(CC3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C17H30N6S/c1-3-4-11-24-17-19-15(18)12-16(20-17)23-6-5-14(13-23)22-9-7-21(2)8-10-22/h12,14H,3-11,13H2,1-2H3,(H2,18,19,20)
• InChIKey: OKXCEZADBZTWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[3-(4-methylpiperazin-1-yl)pyrrolidin-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): -1.2927352
• LogD (pH = 7.4): 1.7521203
• Log P: 2.8588586
• 摩尔折射率: 105.7418 cm^3
• 极化性: 39.422318 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.63
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6