7-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 698800
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-4-12-10(2)7-11(16(24)20(12)3)17(25)21-5-6-22-13(15(18)23)8-19-14(22)9-21/h7-8H,4-6,9H2,1-3H3,(H2,18,23)
• InChIKey: CRJSMANGJPLUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0904123
• LogD (pH = 7.4): -1.0622641
• Log P: -1.061891
• 摩尔折射率: 94.035 cm^3
• 极化性: 34.463463 Å^3
• 极化表面积: 101.53 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.87
• 极化表面积: 103.22 Å^2
• 可自由旋转的化学键: 3