3-methyl-1-[4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]butan-1-one

• ChemBase编号: 547878
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(c(nc(n1)CCC)NC1CCN(C(=O)CC(C)C)CC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCN(CC2)C(=O)CC(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O/c1-5-6-16-22-18(15-12-20-24(4)19(15)23-16)21-14-7-9-25(10-8-14)17(26)11-13(2)3/h12-14H,5-11H2,1-4H3,(H,21,22,23)
• InChIKey: PBVFJQOSBKOVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[4-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]butan-1-one
• 别名: 1-methyl-N-[1-(3-methylbutanoyl)-4-piperidinyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.505373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1854455
• LogD (pH = 7.4): 2.321185
• Log P: 2.3232243
• 摩尔折射率: 115.7644 cm^3
• 极化性: 39.433365 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6