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

• ChemBase编号: 357798
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12c(c(nc(n1)COC)NCC(c1c(ccs1)C)N(C)C)cnn2C
• Canonical SMILES: COCc1nc(NCC(c2sccc2C)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6OS/c1-11-6-7-25-15(11)13(22(2)3)9-18-16-12-8-19-23(4)17(12)21-14(20-16)10-24-5/h6-8,13H,9-10H2,1-5H3,(H,18,20,21)
• InChIKey: FHDCASKDDPGESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 17.673063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5906202
• LogD (pH = 7.4): 1.1494086
• Log P: 2.4983885
• 摩尔折射率: 113.7241 cm^3
• 极化性: 38.366863 Å^3
• 极化表面积: 68.1 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: 2.04
• LOG S: -2.56
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7