N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 526120
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12c(N3CCC(NCc4nc(cs4)CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCc1csc(n1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H21N7S/c1-2-11-8-24-13(22-11)7-17-12-3-5-23(6-4-12)16-14-15(19-9-18-14)20-10-21-16/h8-10,12,17H,2-7H2,1H3,(H,18,19,20,21)
• InChIKey: MZYLONWLWAPQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.848132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.277672
• LogD (pH = 7.4): 0.5636751
• Log P: 1.2335997
• 摩尔折射率: 94.8503 cm^3
• 极化性: 36.165985 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.02
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5