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

• ChemBase编号: 427685
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)C(Cn2nccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(Cn1cccn1)C)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)7-16-18-8-14-10-21(11-15(14)20-16)17(23)13(3)9-22-6-4-5-19-22/h4-6,8,12-13H,7,9-11H2,1-3H3
• InChIKey: USSBERKHVBRGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 2-isobutyl-6-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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): 1.8478097
• LogD (pH = 7.4): 1.8480085
• Log P: 1.848011
• 摩尔折射率: 99.6457 cm^3
• 极化性: 33.75763 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5