2-(ethylsulfanyl)-5-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]pyrimidine

• ChemBase编号: 511510
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2cnc(nc2)SCC)CC1)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H22N8S/c1-3-26-17-18-9-14(10-19-17)11-23-4-6-24(7-5-23)15-8-13(2)22-16-20-12-21-25(15)16/h8-10,12H,3-7,11H2,1-2H3
• InChIKey: IFRDJFHIQIVRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]pyrimidine
• 别名: 7-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.90321404
• LogD (pH = 7.4): 1.7176045
• Log P: 1.7493731
• 摩尔折射率: 116.708 cm^3
• 极化性: 38.99586 Å^3
• 极化表面积: 75.34 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: 0
• Log P: 0.69
• LOG S: -1.48
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 5