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

• ChemBase编号: 745960
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12c(c(nc(n1)COC)NCCc1nc(sc1)C(C)C)cnn2C
• Canonical SMILES: COCc1nc(NCCc2csc(n2)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6OS/c1-10(2)16-19-11(9-24-16)5-6-17-14-12-7-18-22(3)15(12)21-13(20-14)8-23-4/h7,9-10H,5-6,8H2,1-4H3,(H,17,20,21)
• InChIKey: GSLIBSCQUZXQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.672176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.351914
• LogD (pH = 7.4): 2.353586
• Log P: 2.3536074
• 摩尔折射率: 107.1314 cm^3
• 极化性: 35.90226 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7