6-cyclopentyl-1-methyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 524760
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2c(n1C)cccc2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1nc2c(n1C)cccc2)C1CCCC1
• InChI: InChI=1S/C21H25N7/c1-27-17-10-6-5-9-16(17)24-18(27)11-12-22-20-15-13-23-28(2)21(15)26-19(25-20)14-7-3-4-8-14/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,22,25,26)
• InChIKey: GWOPHYMEMLZLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.054565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2041984
• LogD (pH = 7.4): 3.7165797
• Log P: 3.7303889
• 摩尔折射率: 122.0851 cm^3
• 极化性: 42.774982 Å^3
• 极化表面积: 73.45 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: 3.57
• LOG S: -7.05
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5