6-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 637994
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-9-10-19-23-16(13-25(19)12-14)20(26)21-11-5-8-18-22-15-6-3-4-7-17(15)24(18)2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,26)
• InChIKey: VABKUHIKPOPYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3731039
• LogD (pH = 7.4): 2.563332
• Log P: 2.5663853
• 摩尔折射率: 101.7819 cm^3
• 极化性: 39.089592 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: 3.16
• LOG S: -5.54
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5