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

• ChemBase编号: 777342
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c12nc(nc(c1cnn2C)NC1c2nc(sc2CCC1)C)c1cnccc1
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H19N7S/c1-11-22-16-14(6-3-7-15(16)27-11)23-18-13-10-21-26(2)19(13)25-17(24-18)12-5-4-8-20-9-12/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,23,24,25)
• InChIKey: IJTKJFDBOCFDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0260932
• LogD (pH = 7.4): 3.036873
• Log P: 3.0370119
• 摩尔折射率: 127.602 cm^3
• 极化性: 40.155148 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.72
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3