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

• ChemBase编号: 816622
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cnc(nc2)COC)CC1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C17H26N6OS/c1-22-16(20-21-17(22)25-3)8-13-4-6-23(7-5-13)11-14-9-18-15(12-24-2)19-10-14/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: XJEQPGJBYPSYCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0449796
• LogD (pH = 7.4): 0.6876804
• Log P: 1.2180753
• 摩尔折射率: 103.4547 cm^3
• 极化性: 38.730347 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.85
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7