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

• ChemBase编号: 494468
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(nc(nc1N(Cc1nc3c(s1)CCCC3)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(Cc2nc3c(s2)CCCC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6S/c1-10-18-15(11-8-17-22(3)16(11)19-10)21(2)9-14-20-12-6-4-5-7-13(12)23-14/h8H,4-7,9H2,1-3H3
• InChIKey: PYLFXYZLIFEVME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9804611
• LogD (pH = 7.4): 3.1225855
• Log P: 3.1247354
• 摩尔折射率: 103.417 cm^3
• 极化性: 34.392826 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.87
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3