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

• ChemBase编号: 760967
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-4-18-14(2)24-26(15(18)3)13-20(27)25-11-17-10-22-21(23-19(17)12-25)16-8-6-5-7-9-16/h5-10H,4,11-13H2,1-3H3
• InChIKey: MUPMOJPJSIEIOC-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-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-phenyl-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): 2.861903
• LogD (pH = 7.4): 2.8640404
• Log P: 2.8640678
• 摩尔折射率: 126.7654 cm^3
• 极化性: 40.183586 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: 3.32
• LOG S: -4.67
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4