N-[(2-phenoxypyridin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 382778
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c1(c(CNC(=O)c2nccnc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H14N4O2/c22-16(15-12-18-9-10-19-15)21-11-13-5-4-8-20-17(13)23-14-6-2-1-3-7-14/h1-10,12H,11H2,(H,21,22)
• InChIKey: GOUCZFQJZONUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]pyrazine-2-carboxamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5995471
• LogD (pH = 7.4): 1.5996118
• Log P: 1.5996131
• 摩尔折射率: 84.3573 cm^3
• 极化性: 32.244392 Å^3
• 极化表面积: 77.0 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: 2.24
• LOG S: -3.91
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5