5-hydroxy-N-propyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 853754
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C(=O)(c1ncc(nc1)O)N(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(cn1)O)Cc1ccncc1
• InChI: InChI=1S/C14H16N4O2/c1-2-7-18(10-11-3-5-15-6-4-11)14(20)12-8-17-13(19)9-16-12/h3-6,8-9H,2,7,10H2,1H3,(H,17,19)
• InChIKey: UHDCCFXIIPCGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-propyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-propyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-propyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.692283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.789139
• LogD (pH = 7.4): 0.8949699
• Log P: 0.89876693
• 摩尔折射率: 74.2667 cm^3
• 极化性: 28.066832 Å^3
• 极化表面积: 79.21 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: -0.13
• LOG S: -1.08
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5