2-(butylsulfanyl)-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 351204
• 分子式: C17H26N6S2
• 平均质量: 378.55854
• 单一同位素质量: 378.16603686
• SMILES: n1c(N2CCN(Cc3nc(sc3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H26N6S2/c1-3-4-9-24-17-20-15(18)10-16(21-17)23-7-5-22(6-8-23)11-14-12-25-13(2)19-14/h10,12H,3-9,11H2,1-2H3,(H2,18,20,21)
• InChIKey: TVSIHCVKNKWHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: 2-(butylthio)-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-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): 1.5131987
• LogD (pH = 7.4): 3.2060404
• Log P: 3.4798148
• 摩尔折射率: 108.8956 cm^3
• 极化性: 40.393845 Å^3
• 极化表面积: 71.17 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: 3.46
• LOG S: -3.91
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 7