N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 479746
• 分子式: C15H17ClN6S
• 平均质量: 348.85368
• 单一同位素质量: 348.09239325
• SMILES: c12c(N3CCC(NCc4sc(cc4)Cl)CC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1ccc(s1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17ClN6S/c16-12-2-1-11(23-12)7-17-10-3-5-22(6-4-10)15-13-14(19-8-18-13)20-9-21-15/h1-2,8-10,17H,3-7H2,(H,18,19,20,21)
• InChIKey: PBRRPEABTNZOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.899492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7072604
• LogD (pH = 7.4): 0.847993
• Log P: 2.1005101
• 摩尔折射率: 91.9511 cm^3
• 极化性: 35.382523 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.27
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4