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

• ChemBase编号: 574807
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(nn(c1C)CCC(=O)N1Cc2c(nc(nc2)CC)C1)C)C(=O)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-16-19-8-14-9-22(10-15(14)20-16)17(25)6-7-23-12(3)18(13(4)24)11(2)21-23/h8H,5-7,9-10H2,1-4H3
• InChIKey: HLFXBFHFXZNZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 1-{1-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41113573
• LogD (pH = 7.4): 0.41183513
• Log P: 0.41184407
• 摩尔折射率: 106.0656 cm^3
• 极化性: 35.52264 Å^3
• 极化表面积: 80.98 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: 0.42
• LOG S: -2.05
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5