methyl 5-[2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 628546
• 分子式: C14H15N5O4S
• 平均质量: 349.365
• 单一同位素质量: 349.08447499
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc([nH]c1=O)SC
• InChI: InChI=1S/C14H15N5O4S/c1-23-13(22)10-5-8-7-18(3-4-19(8)17-10)12(21)9-6-15-14(24-2)16-11(9)20/h5-6H,3-4,7H2,1-2H3,(H,15,16,20)
• InChIKey: BCAOCNZTNISJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.451354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18219557
• LogD (pH = 7.4): 0.150037
• Log P: 0.18262593
• 摩尔折射率: 98.0367 cm^3
• 极化性: 32.83673 Å^3
• 极化表面积: 105.89 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.7
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4