6-(methoxymethyl)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 828003
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12c(nc(nc1N(CCc1c(ncs1)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCc2scnc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6OS/c1-10-12(23-9-16-10)5-6-20(2)14-11-7-17-21(3)15(11)19-13(18-14)8-22-4/h7,9H,5-6,8H2,1-4H3
• InChIKey: UJRUBXNUUXGCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8721347
• LogD (pH = 7.4): 1.8746028
• Log P: 1.8746344
• 摩尔折射率: 102.7879 cm^3
• 极化性: 34.06846 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6