N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 564721
• 分子式: C11H12N6S
• 平均质量: 260.31818
• 单一同位素质量: 260.08441541
• SMILES: n1c2c(c(nc1N)NCc1sc(cc1)C)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccc(s2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H12N6S/c1-6-2-3-7(18-6)4-13-9-8-5-14-17-10(8)16-11(12)15-9/h2-3,5H,4H2,1H3,(H4,12,13,14,15,16,17)
• InChIKey: AJMRDCNIYCCSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(5-methylthiophen-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-[(5-methyl-2-thienyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 8.9514475
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9362726
• LogD (pH = 7.4): 1.9274931
• Log P: 1.9405704
• 摩尔折射率: 74.4025 cm^3
• 极化性: 26.33613 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.16
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3