N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 389332
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c12c(nc(nc1N(Cc1nc3c(s1)cccc3)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2nc3c(s2)cccc3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N6S/c1-4-7-15-21-17(12-10-19-24(3)18(12)22-15)23(2)11-16-20-13-8-5-6-9-14(13)25-16/h5-6,8-10H,4,7,11H2,1-3H3
• InChIKey: LEJWNHDAOOJFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-6-propyl-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): 4.1358733
• LogD (pH = 7.4): 4.2286296
• Log P: 4.2299514
• 摩尔折射率: 111.5107 cm^3
• 极化性: 39.108646 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -6.32
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5