4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 331488
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c2c(c(nc1N)c1ccc(C(N3CCOCC3)C)cc1)cn[nH]2
• Canonical SMILES: Nc1nc(c2ccc(cc2)C(N2CCOCC2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H20N6O/c1-11(23-6-8-24-9-7-23)12-2-4-13(5-3-12)15-14-10-19-22-16(14)21-17(18)20-15/h2-5,10-11H,6-9H2,1H3,(H3,18,19,20,21,22)
• InChIKey: WSUJPVFORKKRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-[4-(1-morpholin-4-ylethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.294753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15320517
• LogD (pH = 7.4): 1.4452311
• Log P: 1.6396124
• 摩尔折射率: 94.1366 cm^3
• 极化性: 36.823444 Å^3
• 极化表面积: 92.95 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: 2
• Log P: 0.42
• LOG S: -0.92
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3