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

• ChemBase编号: 494093
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)cn2c(ncc2)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc2n(c1)ccn2)Cc1nccn1C
• InChI: InChI=1S/C16H19N5O/c1-3-8-21(12-15-18-6-9-19(15)2)16(22)13-4-5-14-17-7-10-20(14)11-13/h4-7,9-11H,3,8,12H2,1-2H3
• InChIKey: GVLFZPSCRYHOHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33509767
• LogD (pH = 7.4): 0.7977606
• Log P: 0.8397178
• 摩尔折射率: 85.8719 cm^3
• 极化性: 31.65987 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 0.47
• LOG S: -1.77
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5