5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 373617
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N6S/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13/h9-10,12,14H,5-8,11H2,1-4H3
• InChIKey: PPJFMGCSEACHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3394891
• LogD (pH = 7.4): 2.855076
• Log P: 3.0859087
• 摩尔折射率: 111.0452 cm^3
• 极化性: 38.033848 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.14
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5