5-hydroxy-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrazine-2-carboxamide

• ChemBase编号: 842754
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: C(=O)(c1ncc(nc1)O)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H15N5O3/c24-16-11-20-15(10-21-16)18(26)23-14-7-2-1-6-13(14)17(25)22-9-12-5-3-4-8-19-12/h1-8,10-11H,9H2,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: TXMWWASUXHCQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.818058
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6011257
• LogD (pH = 7.4): 1.6172566
• Log P: 1.6191173
• 摩尔折射率: 95.1087 cm^3
• 极化性: 35.16957 Å^3
• 极化表面积: 117.1 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: 6
• 质子供体: 3
• Log P: 1.62
• LOG S: -1.83
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 5