6-cyclopentyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 523346
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12nc(nc(c1cnn2C)NCc1nnc(s1)CC)C1CCCC1
• Canonical SMILES: CCc1nnc(s1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H21N7S/c1-3-12-21-22-13(24-12)9-17-15-11-8-18-23(2)16(11)20-14(19-15)10-6-4-5-7-10/h8,10H,3-7,9H2,1-2H3,(H,17,19,20)
• InChIKey: OSMOJMVNQAYCBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.045677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.363398
• LogD (pH = 7.4): 2.363507
• Log P: 2.3635085
• 摩尔折射率: 107.9773 cm^3
• 极化性: 35.470127 Å^3
• 极化表面积: 81.41 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: -3.7
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5