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

• ChemBase编号: 555818
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCc2c(onc2C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)7-17-19-8-14-9-22(10-16(14)20-17)18(23)6-5-15-12(3)21-24-13(15)4/h8,11H,5-7,9-10H2,1-4H3
• InChIKey: AFBAGLJWOUKDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-isobutyl-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): 2.1403136
• LogD (pH = 7.4): 2.1404335
• Log P: 2.1404352
• 摩尔折射率: 92.4756 cm^3
• 极化性: 34.628586 Å^3
• 极化表面积: 72.12 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: 1.26
• LOG S: -2.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5