6-cyclopentyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 681671
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12nc(nc(c1cnn2C)NCCC12N(CCC1)CCC2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC12CCCN2CCC1)C1CCCC1
• InChI: InChI=1S/C20H30N6/c1-25-19-16(14-22-25)18(23-17(24-19)15-6-2-3-7-15)21-11-10-20-8-4-12-26(20)13-5-9-20/h14-15H,2-13H2,1H3,(H,21,23,24)
• InChIKey: IVKSWVAWFVKWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.413837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8466494
• LogD (pH = 7.4): -0.19649854
• Log P: 2.7752476
• 摩尔折射率: 117.1652 cm^3
• 极化性: 40.134106 Å^3
• 极化表面积: 58.87 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: 3.1
• LOG S: -3.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5