2-(4-tert-butylphenoxymethyl)-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrimidin-4-ol

• ChemBase编号: 400299
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(C(=O)N2Cc3n(ccc3)CC2)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C23H26N4O3/c1-23(2,3)16-6-8-18(9-7-16)30-15-20-24-13-19(21(28)25-20)22(29)27-12-11-26-10-4-5-17(26)14-27/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,25,28)
• InChIKey: CUFXJWNLSBNYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-5-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrimidin-4-ol
• 别名: 2-[(4-tert-butylphenoxy)methyl]-5-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.560424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.565221
• LogD (pH = 7.4): 4.564933
• Log P: 4.5652246
• 摩尔折射率: 115.3175 cm^3
• 极化性: 43.47979 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 3.53
• LOG S: -5.18
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5