N-[3-(1H-imidazol-1-yl)propyl]-8-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 628719
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H22N6O/c1-17-4-2-11-26-15-19(24-20(17)26)21(28)27(14-18-5-7-22-8-6-18)12-3-10-25-13-9-23-16-25/h2,4-9,11,13,15-16H,3,10,12,14H2,1H3
• InChIKey: JXLLDOPUMPLDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-8-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-8-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-8-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.780062
• LogD (pH = 7.4): 1.3601145
• Log P: 1.4305009
• 摩尔折射率: 108.739 cm^3
• 极化性: 40.358505 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: 0.82
• LOG S: -1.33
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 7