(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)methanamine

• ChemBase编号: 714982
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H24N6O/c1-21-15-13(9-18-21)16(22-6-7-23-12(8-17)10-22)20-14(19-15)11-4-2-3-5-11/h9,11-12H,2-8,10,17H2,1H3
• InChIKey: MBRVZZGWYLUZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)methanamine
• 别名: 1-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-morpholinyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3614529
• LogD (pH = 7.4): 0.011499396
• Log P: 1.7002319
• 摩尔折射率: 100.5682 cm^3
• 极化性: 34.193268 Å^3
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -1.44
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 3