1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 784090
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n12c(nc(c1)CNC(=O)c1n(ccn1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1nccn1C
• InChI: InChI=1S/C14H15N5O/c1-10-3-4-12-17-11(9-19(12)8-10)7-16-14(20)13-15-5-6-18(13)2/h3-6,8-9H,7H2,1-2H3,(H,16,20)
• InChIKey: YIBQUTJEJAGZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)imidazole-2-carboxamide
• 别名: 1-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.458946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10370529
• LogD (pH = 7.4): 0.6087088
• Log P: 0.6359831
• 摩尔折射率: 76.3718 cm^3
• 极化性: 27.916056 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.89
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3