4-ethyl-6-(4-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 737017
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1c(Sc2oc(cc2)CN2CCN(c3cc(ncn3)CC)CC2)[nH]nc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C17H21N7OS/c1-2-13-9-15(19-11-18-13)24-7-5-23(6-8-24)10-14-3-4-16(25-14)26-17-20-12-21-22-17/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,20,21,22)
• InChIKey: DILWHKAACFCVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[5-(2H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(4-{[5-(1H-1,2,4-triazol-5-ylthio)-2-furyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 7.109139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2994608
• LogD (pH = 7.4): 2.1704614
• Log P: 2.3218558
• 摩尔折射率: 104.0086 cm^3
• 极化性: 38.358955 Å^3
• 极化表面积: 86.97 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.88
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 6