{[5-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 683523
• 分子式: C18H29N7S
• 平均质量: 375.53476
• 单一同位素质量: 375.22051496
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)SCC)CC1)CN(C)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H29N7S/c1-5-26-18-19-10-14(11-20-18)12-25-8-6-15(7-9-25)17-22-21-16(24(17)4)13-23(2)3/h10-11,15H,5-9,12-13H2,1-4H3
• InChIKey: BRKSDLLMIHITLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7734084
• LogD (pH = 7.4): 0.79278576
• Log P: 1.1032499
• 摩尔折射率: 110.942 cm^3
• 极化性: 41.403656 Å^3
• 极化表面积: 62.97 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: 0.98
• LOG S: -1.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7