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

• ChemBase编号: 566280
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(cn2c(nc(c2)C)cc1)C(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C21H22N6O/c1-17-13-27-15-19(5-6-20(27)24-17)21(28)26(14-18-4-2-7-22-12-18)10-3-9-25-11-8-23-16-25/h2,4-8,11-13,15-16H,3,9-10,14H2,1H3
• InChIKey: TWQOKOMJUHHKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5918908
• LogD (pH = 7.4): 0.5723621
• Log P: 0.6625994
• 摩尔折射率: 108.6613 cm^3
• 极化性: 40.3536 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.02
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 7