1,6-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 739258
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(c(nc(n1)C)NCCc1nc3c(s1)CCCC3)cnn2C
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6S/c1-10-19-15(11-9-18-22(2)16(11)20-10)17-8-7-14-21-12-5-3-4-6-13(12)23-14/h9H,3-8H2,1-2H3,(H,17,19,20)
• InChIKey: JXIJXMNCGKUFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.160961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.664303
• LogD (pH = 7.4): 2.6696556
• Log P: 2.6697242
• 摩尔折射率: 103.8816 cm^3
• 极化性: 34.313263 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4