N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine

• ChemBase编号: 858450
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12c(c(nc(n1)C)NC1CCN(C(=O)N3CCOCC3)CC1)cnn2C
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H25N7O2/c1-12-19-15(14-11-18-22(2)16(14)20-12)21-13-3-5-23(6-4-13)17(25)24-7-9-26-10-8-24/h11,13H,3-10H2,1-2H3,(H,19,20,21)
• InChIKey: TWUUNRHRWCWQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• IUPAC传统名: N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• 别名: 1,6-dimethyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.54001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42104897
• LogD (pH = 7.4): -0.21834588
• Log P: -0.21503438
• 摩尔折射率: 110.3046 cm^3
• 极化性: 36.89805 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.49
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2