6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

• ChemBase编号: 662332
• 分子式: C17H19N9S
• 平均质量: 381.45806
• 单一同位素质量: 381.14841265
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2nccn2Cc2cscn2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H19N9S/c18-17-23-14-13(20-9-21-14)16(24-17)25-4-1-2-11(6-25)15-19-3-5-26(15)7-12-8-27-10-22-12/h3,5,8-11H,1-2,4,6-7H2,(H3,18,20,21,23,24)
• InChIKey: VRGHLPQTRVMQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine
• 别名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 6.706364
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45103863
• LogD (pH = 7.4): 1.1406007
• Log P: 1.3744353
• 摩尔折射率: 104.2071 cm^3
• 极化性: 38.45468 Å^3
• 极化表面积: 114.43 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4