7-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 753994
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(n2c(nc1)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2)C(=O)N
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H19N5O3S/c1-16(2,19-14(23)11-4-3-7-25-11)15(24)20-5-6-21-10(13(17)22)8-18-12(21)9-20/h3-4,7-8H,5-6,9H2,1-2H3,(H2,17,22)(H,19,23)
• InChIKey: KICLRUCYLIPLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{2-methyl-2-[(2-thienylcarbonyl)amino]propanoyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4462073
• LogD (pH = 7.4): -0.4180448
• Log P: -0.4176714
• 摩尔折射率: 92.6084 cm^3
• 极化性: 34.589943 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: -0.16
• LOG S: -3.01
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4