N,1-dimethyl-N-[4-(morpholin-4-yl)butyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 534315
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c12c(nc(nc1N(CCCCN1CCOCC1)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)CCCCN1CCOCC1
• InChI: InChI=1S/C18H30N6O/c1-14(2)16-20-17(15-13-19-23(4)18(15)21-16)22(3)7-5-6-8-24-9-11-25-12-10-24/h13-14H,5-12H2,1-4H3
• InChIKey: ZUSALWZPGANKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[4-(morpholin-4-yl)butyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-[4-(morpholin-4-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-[4-(4-morpholinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6232246
• LogD (pH = 7.4): 2.2640924
• Log P: 2.6179333
• 摩尔折射率: 113.0775 cm^3
• 极化性: 38.59947 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.48
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7