6-cyclopentyl-1-methyl-N-[5-(morpholin-4-yl)pentyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 628851
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c12nc(nc(c1cnn2C)NCCCCCN1CCOCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCCCN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-25-20-17(15-22-25)19(23-18(24-20)16-7-3-4-8-16)21-9-5-2-6-10-26-11-13-27-14-12-26/h15-16H,2-14H2,1H3,(H,21,23,24)
• InChIKey: BTZBGJHYFSVVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[5-(morpholin-4-yl)pentyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[5-(morpholin-4-yl)pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-(5-morpholin-4-ylpentyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.537247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55274385
• LogD (pH = 7.4): 2.2705812
• Log P: 2.762425
• 摩尔折射率: 120.8435 cm^3
• 极化性: 41.554108 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8