5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 703584
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(ncc(nc1)O)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C13H15N5O2/c1-9-6-14-3-2-10(9)15-4-5-16-13(20)11-7-18-12(19)8-17-11/h2-3,6-8H,4-5H2,1H3,(H,14,15)(H,16,20)(H,18,19)
• InChIKey: CKROUHCALCHTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.832266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1254016
• LogD (pH = 7.4): -1.0750808
• Log P: -0.5713342
• 摩尔折射率: 74.8088 cm^3
• 极化性: 27.31659 Å^3
• 极化表面积: 100.03 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: 3
• Log P: 0.39
• LOG S: -1.53
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 5