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

• ChemBase编号: 859475
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncccc1C)C1CC1)C1CCCC1
• Canonical SMILES: Cc1cccnc1C(C1CC1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H26N6/c1-13-6-5-11-22-17(13)18(14-9-10-14)24-20-16-12-23-27(2)21(16)26-19(25-20)15-7-3-4-8-15/h5-6,11-12,14-15,18H,3-4,7-10H2,1-2H3,(H,24,25,26)
• InChIKey: YAPVUIGVAQRGEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.831628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1579123
• LogD (pH = 7.4): 4.1643896
• Log P: 4.164473
• 摩尔折射率: 118.3009 cm^3
• 极化性: 40.586075 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.12
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5