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

• ChemBase编号: 714778
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N1(C(=O)C(Cn2ncnc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(Cn1ncnc1)C)C
• InChI: InChI=1S/C16H22N6O/c1-11(2)4-15-18-5-13-7-21(8-14(13)20-15)16(23)12(3)6-22-10-17-9-19-22/h5,9-12H,4,6-8H2,1-3H3
• InChIKey: CUBSVTMIUGHLTK-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-1,2,4-triazol-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-isobutyl-6-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0918145
• LogD (pH = 7.4): 1.0921232
• Log P: 1.0921271
• 摩尔折射率: 98.8198 cm^3
• 极化性: 32.89331 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5