N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 429739
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C17H16N6O/c1-11-4-5-12-13(8-11)20-15(19-12)10-22(2)16(24)14-9-23-7-3-6-18-17(23)21-14/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: NHRKTBRYJWZDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8165618
• LogD (pH = 7.4): 1.0835463
• Log P: 1.0884567
• 摩尔折射率: 91.1807 cm^3
• 极化性: 34.599632 Å^3
• 极化表面积: 79.18 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: 0.88
• LOG S: -3.4
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3