6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 546490
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OCCCO2)cc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)OCCCO2)C1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-26-21-16(13-23-26)20(24-19(25-21)15-5-2-3-6-15)22-12-14-7-8-17-18(11-14)28-10-4-9-27-17/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,22,24,25)
• InChIKey: HJKYGOAEQSDBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.713678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.318399
• LogD (pH = 7.4): 3.3185117
• Log P: 3.3185132
• 摩尔折射率: 120.0743 cm^3
• 极化性: 41.07366 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.93
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4