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

• ChemBase编号: 567472
• 分子式: C17H23N9S
• 平均质量: 385.48982
• 单一同位素质量: 385.17971278
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(nc2)SC)CC1)C)Cn1ncnc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9S/c1-24-15(10-26-12-18-11-21-26)22-23-16(24)14-3-5-25(6-4-14)9-13-7-19-17(27-2)20-8-13/h7-8,11-12,14H,3-6,9-10H2,1-2H3
• InChIKey: OMVVNCOTCCMATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.438971
• LogD (pH = 7.4): 0.114020504
• Log P: 0.37463665
• 摩尔折射率: 120.2916 cm^3
• 极化性: 39.82571 Å^3
• 极化表面积: 90.44 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: 7
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.9
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 6