7-(2-methoxypyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 330789
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(nccc1)OC)CC2)C(=O)N
• Canonical SMILES: COc1ncccc1C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H15N5O3/c1-22-13-9(3-2-4-16-13)14(21)18-5-6-19-10(12(15)20)7-17-11(19)8-18/h2-4,7H,5-6,8H2,1H3,(H2,15,20)
• InChIKey: GEUBGXIXNKNWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxypyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2-methoxypyridine-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-methoxypyridin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.03627
• LogD (pH = 7.4): -1.0080597
• Log P: -1.0076858
• 摩尔折射率: 78.3276 cm^3
• 极化性: 28.93818 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.64
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3