6-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 525601
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-3-7-20-8-6-17-15(20)9-18-16(22)13-11-21-10-12(2)4-5-14(21)19-13/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,18,22)
• InChIKey: LKJPZBPUDPPZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(1-propylimidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.581934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9699635
• LogD (pH = 7.4): 1.498403
• Log P: 1.5153135
• 摩尔折射率: 85.6444 cm^3
• 极化性: 31.588837 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.84
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5