2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 745012
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H20N6S/c1-24-17-18-10-13(11-19-17)12-22-8-5-14(6-9-22)16-21-20-15-4-2-3-7-23(15)16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3
• InChIKey: QXDYDXSCFXDXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidine
• 别名: 3-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46603182
• LogD (pH = 7.4): 1.167968
• Log P: 1.5167543
• 摩尔折射率: 100.3014 cm^3
• 极化性: 36.891758 Å^3

Provided by Chembridge

• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.17