1-[2-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 481971
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC1CN(C(=O)C)CCO1)c(nn2C)C
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-12-16-18(21-10-14-11-26(13(2)27)8-9-28-14)22-17(15-6-4-5-7-20-15)23-19(16)25(3)24-12/h4-7,14H,8-11H2,1-3H3,(H,21,22,23)
• InChIKey: PWTXNQFNZRWKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)morpholin-4-yl]ethanone
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.158503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8089769
• LogD (pH = 7.4): 0.8091102
• Log P: 0.80911195
• 摩尔折射率: 126.922 cm^3
• 极化性: 40.31461 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.24
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4