4-(3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 337640
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: c1(nnn(c1)CC1CN(c2nc(ncc2)N)CCC1)c1cscc1
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H19N7S/c17-16-18-5-3-15(19-16)22-6-1-2-12(8-22)9-23-10-14(20-21-23)13-4-7-24-11-13/h3-5,7,10-12H,1-2,6,8-9H2,(H2,17,18,19)
• InChIKey: ZPIWJYDNLZLOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-(3-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): 1.4584795
• LogD (pH = 7.4): 2.5268688
• Log P: 2.7746387
• 摩尔折射率: 107.4814 cm^3
• 极化性: 36.201145 Å^3
• 极化表面积: 85.75 Å^2
• Acid pKa: 16.830914
• 质子受体: 6

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.68
• 极化表面积: 85.75 Å^2