5-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 431053
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: N(C(=O)c1ncc(nc1)O)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H16N4O3/c1-25-14-4-2-12(3-5-14)17(13-6-8-19-9-7-13)22-18(24)15-10-21-16(23)11-20-15/h2-11,17H,1H3,(H,21,23)(H,22,24)
• InChIKey: VQKKREYNNAZOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.702531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3160212
• LogD (pH = 7.4): 1.41864
• Log P: 1.4223294
• 摩尔折射率: 90.8434 cm^3
• 极化性: 34.64553 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 1.61
• LOG S: -1.73
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5