7-{2-[(3,5-dimethylphenyl)carbamoyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 570829
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)CC(=O)Nc1cc(cc(c1)C)C)CC2)C(=O)N
• Canonical SMILES: O=C(CC(=O)N1CCn2c(C1)ncc2C(=O)N)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21N5O3/c1-11-5-12(2)7-13(6-11)21-16(24)8-17(25)22-3-4-23-14(18(19)26)9-20-15(23)10-22/h5-7,9H,3-4,8,10H2,1-2H3,(H2,19,26)(H,21,24)
• InChIKey: JNNVUEXDASGHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(3,5-dimethylphenyl)carbamoyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(3,5-dimethylphenyl)carbamoyl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{3-[(3,5-dimethylphenyl)amino]-3-oxopropanoyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.027537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24386175
• LogD (pH = 7.4): 0.27202478
• Log P: 0.272399
• 摩尔折射率: 97.7411 cm^3
• 极化性: 35.885574 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4