4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 750114
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(sc1)N(C)C)C1CCCC1
• Canonical SMILES: CN(c1scc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H23N7S/c1-23(2)17-20-12(10-25-17)8-18-15-13-9-19-24(3)16(13)22-14(21-15)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3,(H,18,21,22)
• InChIKey: LGVICGWOMFIMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 6-cyclopentyl-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.627516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4441307
• LogD (pH = 7.4): 3.4446535
• Log P: 3.4446602
• 摩尔折射率: 112.8396 cm^3
• 极化性: 37.530437 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.66
• LOG S: -5.25
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5