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

• ChemBase编号: 764605
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(cs1)C)C1CCCC1
• Canonical SMILES: Cc1csc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H20N6S/c1-10-9-23-13(19-10)8-17-15-12-7-18-22(2)16(12)21-14(20-15)11-5-3-4-6-11/h7,9,11H,3-6,8H2,1-2H3,(H,17,20,21)
• InChIKey: WJYKVVWMIBQIIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.145184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7621822
• LogD (pH = 7.4): 2.7624376
• Log P: 2.762441
• 摩尔折射率: 103.3784 cm^3
• 极化性: 34.471188 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.71
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4