7-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 487266
• 分子式: C13H16N6O2S
• 平均质量: 320.37014
• 单一同位素质量: 320.10554478
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1sc(nc1C)N)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1sc(nc1C)N
• InChI: InChI=1S/C13H16N6O2S/c1-7-9(22-13(15)17-7)4-11(20)18-2-3-19-8(12(14)21)5-16-10(19)6-18/h5H,2-4,6H2,1H3,(H2,14,21)(H2,15,17)
• InChIKey: UZRHZCSDJAYFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.55423
• LogD (pH = 7.4): -1.4698503
• Log P: -1.4687079
• 摩尔折射率: 81.5169 cm^3
• 极化性: 30.086227 Å^3
• 极化表面积: 120.13 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: 2
• Log P: -0.01
• LOG S: -2.84
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 3