6-cyclopentyl-1-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 773311
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c2nnn[nH]2)ccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cccc(c1)c1nnn[nH]1)C1CCCC1
• InChI: InChI=1S/C19H21N9/c1-28-19-15(11-21-28)18(22-16(23-19)13-6-2-3-7-13)20-10-12-5-4-8-14(9-12)17-24-26-27-25-17/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,20,22,23)(H,24,25,26,27)
• InChIKey: ZTEIUKPCIQZAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.293431
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0987024
• LogD (pH = 7.4): 1.6310123
• Log P: 3.170462
• 摩尔折射率: 131.6137 cm^3
• 极化性: 40.25888 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5