7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 405171
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)COc1c(nc(cc1)C)CC)CC2)C(=O)N
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-3-12-14(5-4-11(2)20-12)25-10-16(23)21-6-7-22-13(17(18)24)8-19-15(22)9-21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,18,24)
• InChIKey: YYTMCZQLTLPPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.871556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4619521
• LogD (pH = 7.4): -0.83621836
• Log P: -0.8184668
• 摩尔折射率: 90.6524 cm^3
• 极化性: 34.477825 Å^3
• 极化表面积: 103.34 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: 0.73
• LOG S: -2.33
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5