5-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyrazine-2-carboxamide

• ChemBase编号: 654438
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1ncc(nc1)O
• Canonical SMILES: COCC(N(C(=O)c1cnc(cn1)O)C)c1ccccn1
• InChI: InChI=1S/C14H16N4O3/c1-18(14(20)11-7-17-13(19)8-16-11)12(9-21-2)10-5-3-4-6-15-10/h3-8,12H,9H2,1-2H3,(H,17,19)
• InChIKey: LHBGRJCUEQAWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpyrazine-2-carboxamide
• 别名: 5-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.689144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2535164
• LogD (pH = 7.4): 0.26353827
• Log P: 0.2658893
• 摩尔折射率: 75.2607 cm^3
• 极化性: 28.792038 Å^3
• 极化表面积: 88.44 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: 1
• Log P: -1.07
• LOG S: -0.4
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5