N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-9H-purin-6-amine

• ChemBase编号: 625984
• 分子式: C13H14N6S
• 平均质量: 286.35546
• 单一同位素质量: 286.10006548
• SMILES: c12nc(sc1CCCC2Nc1c2c([nH]cn2)ncn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H14N6S/c1-7-18-10-8(3-2-4-9(10)20-7)19-13-11-12(15-5-14-11)16-6-17-13/h5-6,8H,2-4H2,1H3,(H2,14,15,16,17,19)
• InChIKey: OBODPWCGQOJBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-9H-purin-6-amine
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-9H-purin-6-amine
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.863888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.502971
• LogD (pH = 7.4): 1.626692
• Log P: 1.6319155
• 摩尔折射率: 78.0272 cm^3
• 极化性: 29.05058 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.95
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2