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

• ChemBase编号: 714252
• 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)SC)CC1)CN(C)C)CC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C18H29N7S/c1-5-25-16(13-23(2)3)21-22-17(25)15-6-8-24(9-7-15)12-14-10-19-18(26-4)20-11-14/h10-11,15H,5-9,12-13H2,1-4H3
• InChIKey: AVKGOKDQBLNSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[4-ethyl-5-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)-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): -1.6660676
• LogD (pH = 7.4): 0.8968447
• Log P: 1.2070278
• 摩尔折射率: 110.8928 cm^3
• 极化性: 41.40294 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