6-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 411129
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c(c2nc(C(=O)O)cnc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1cncc(n1)C(=O)O)C(C)C)C
• InChI: InChI=1S/C18H21N3O3/c1-11(2)21(12(3)4)17(22)14-8-6-5-7-13(14)15-9-19-10-16(20-15)18(23)24/h5-12H,1-4H3,(H,23,24)
• InChIKey: KVXRXUPRVHFADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[2-(diisopropylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
• 别名: 6-{2-[(diisopropylamino)carbonyl]phenyl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4180691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3886207
• LogD (pH = 7.4): -0.93917966
• Log P: 2.4591682
• 摩尔折射率: 90.5992 cm^3
• 极化性: 35.70681 Å^3
• 极化表面积: 83.39 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: 0.6
• LOG S: -2.1
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5