N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase编号: 695668
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCn1ccnc1C
• InChI: InChI=1S/C15H21N5O/c1-12-16-7-10-19(12)8-4-6-15(21)18-14-11-17-13-5-2-3-9-20(13)14/h7,10-11H,2-6,8-9H2,1H3,(H,18,21)
• InChIKey: UMHKKPFEQSHFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(2-methylimidazol-1-yl)butanamide
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.832025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0658406
• LogD (pH = 7.4): 0.35286826
• Log P: 0.6286091
• 摩尔折射率: 81.2083 cm^3
• 极化性: 30.374144 Å^3
• 极化表面积: 64.74 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: 0.45
• LOG S: -1.68
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5