1-{2-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 627305
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(c(nc(n1)C)NCc1nn3c(c1)CN(C(=O)C)CCC3)cnn2C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H22N8O/c1-11-20-16(15-9-19-23(3)17(15)21-11)18-8-13-7-14-10-24(12(2)26)5-4-6-25(14)22-13/h7,9H,4-6,8,10H2,1-3H3,(H,18,20,21)
• InChIKey: QNDQIYIYKCJALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.4181385
• LogD (pH = 7.4): -0.22557758
• Log P: -0.22247145
• 摩尔折射率: 121.6193 cm^3
• 极化性: 36.65105 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.646023
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -0.73
• LOG S: -2.47
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1