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

• ChemBase编号: 742614
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)6-17-20-7-15-8-23(9-16(15)21-17)18(26)10-24-13(4)19(14(5)25)12(3)22-24/h7,11H,6,8-10H2,1-5H3
• InChIKey: GBKOPMXYXFPWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-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: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 1-{1-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.948644
• LogD (pH = 7.4): 0.94922626
• Log P: 0.9492337
• 摩尔折射率: 110.5158 cm^3
• 极化性: 37.35762 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: 1.24
• LOG S: -2.85
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5