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

• ChemBase编号: 564472
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12nc(oc1ncnc2NCc1nn2c(c1)CN(C(=O)C)CCC2)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H21N7O2/c1-3-14-21-15-16(19-10-20-17(15)26-14)18-8-12-7-13-9-23(11(2)25)5-4-6-24(13)22-12/h7,10H,3-6,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: TUERGMZHPAIICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-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-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-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]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.405395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13508943
• LogD (pH = 7.4): -0.13481808
• Log P: -0.13481458
• 摩尔折射率: 107.4965 cm^3
• 极化性: 35.948933 Å^3
• 极化表面积: 101.97 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: -0.36
• LOG S: -2.79
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4