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

• ChemBase编号: 606567
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1c2c(nc(n1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCS(=O)(=O)N1CCCC1)C1CCCC1
• InChI: InChI=1S/C17H26N6O2S/c1-22-17-14(12-19-22)16(20-15(21-17)13-6-2-3-7-13)18-8-11-26(24,25)23-9-4-5-10-23/h12-13H,2-11H2,1H3,(H,18,20,21)
• InChIKey: KIRQXWHKNIYVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.315178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5169696
• LogD (pH = 7.4): 1.5170836
• Log P: 1.5170851
• 摩尔折射率: 113.195 cm^3
• 极化性: 39.160355 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.54
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5