5-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrazine-2-carboxamide

• ChemBase编号: 782073
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC(C)C)c1ncc(nc1)O
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnc(cn1)O)CC(C)C
• InChI: InChI=1S/C17H21N3O3/c1-12(2)10-20(11-13-5-4-6-14(7-13)23-3)17(22)15-8-19-16(21)9-18-15/h4-9,12H,10-11H2,1-3H3,(H,19,21)
• InChIKey: PVVFBELYNVPQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-isobutyl-N-(3-methoxybenzyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6920595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3237135
• LogD (pH = 7.4): 2.3215623
• Log P: 2.323741
• 摩尔折射率: 87.3584 cm^3
• 极化性: 33.315063 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.85
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6