5-methyl-2-(4-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidin-4-amine

• ChemBase编号: 388446
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: n1c(N2CCN(Cc3oc(Sc4ncn[nH]4)cc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C16H20N8OS/c1-11-8-18-15(21-14(11)17)24-6-4-23(5-7-24)9-12-2-3-13(25-12)26-16-19-10-20-22-16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,18,21)(H,19,20,22)
• InChIKey: FMFZFFGEFJNGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(4-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidin-4-amine
• 别名: 5-methyl-2-(4-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}piperazin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.123403
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6697408
• LogD (pH = 7.4): 1.6949859
• Log P: 1.8366106
• 摩尔折射率: 104.4778 cm^3
• 极化性: 37.68086 Å^3
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.38
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 5