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

• ChemBase编号: 435218
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12c(nc(nc1N(Cc1nc(sc1)C(C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(Cc2csc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N6OS/c1-10(2)16-18-11(9-24-16)7-21(3)14-12-6-17-22(4)15(12)20-13(19-14)8-23-5/h6,9-10H,7-8H2,1-5H3
• InChIKey: XJTQTNAFEUINMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-6-(methoxymethyl)-N,1-dimethyl-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): 2.8072884
• LogD (pH = 7.4): 2.8086019
• Log P: 2.8086185
• 摩尔折射率: 106.6668 cm^3
• 极化性: 35.981434 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: 1.33
• LOG S: -2.86
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6