2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 739640
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C17H23N5O/c1-5-14-11(3)20-22(12(14)4)10-17(23)21-8-13-7-18-16(6-2)19-15(13)9-21/h7H,5-6,8-10H2,1-4H3
• InChIKey: YQENVAUYMSAFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 2-ethyl-6-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6674712
• LogD (pH = 7.4): 1.6696699
• Log P: 1.669698
• 摩尔折射率: 100.6056 cm^3
• 极化性: 33.52337 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.76
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4