1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 445539
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N4O2/c1-4-15-16-6-5-9-21(16)10-11-22(15)17(23)8-7-14-12(2)19-18(24)20-13(14)3/h5-6,9,15H,4,7-8,10-11H2,1-3H3,(H,19,20,24)
• InChIKey: ZQWXGHNKFPWTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1260228
• LogD (pH = 7.4): 2.1260293
• Log P: 2.12603
• 摩尔折射率: 92.4758 cm^3
• 极化性: 35.195126 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4