N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 399559
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C13H12N6O/c1-9-5-16-10(6-15-9)7-17-12(20)11-8-19-4-2-3-14-13(19)18-11/h2-6,8H,7H2,1H3,(H,17,20)
• InChIKey: CDQXVQAHEJMKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.247839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2305952
• LogD (pH = 7.4): -1.2305685
• Log P: -1.230568
• 摩尔折射率: 72.7608 cm^3
• 极化性: 26.697237 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.05
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3