2-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 433550
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)Cn2ncc(c2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C16H21N5O/c1-11(2)4-15-17-6-13-8-20(9-14(13)19-15)16(22)10-21-7-12(3)5-18-21/h5-7,11H,4,8-10H2,1-3H3
• InChIKey: IKOBSBGAKULJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 2-isobutyl-6-[(4-methyl-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): 1.6202059
• LogD (pH = 7.4): 1.6203738
• Log P: 1.620376
• 摩尔折射率: 95.413 cm^3
• 极化性: 31.84261 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: 0.92
• LOG S: -2.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4