N,N-dimethyl-5-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 856840
• 分子式: C16H26N6S2
• 平均质量: 366.54784
• 单一同位素质量: 366.16603686
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2sc(nc2)N(C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C16H26N6S2/c1-20(2)15-17-10-13(24-15)11-22-7-5-12(6-8-22)9-14-18-19-16(23-4)21(14)3/h10,12H,5-9,11H2,1-4H3
• InChIKey: VNRVZSICCBVMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12139953
• LogD (pH = 7.4): 1.6527936
• Log P: 2.5367587
• 摩尔折射率: 104.607 cm^3
• 极化性: 38.74631 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6