N'-cyclopentyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)butanediamide

• ChemBase编号: 755827
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12n(c(cn1)CNC(=O)CCC(=O)NC1CCCC1)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-5-4-10-22-15(12-20-18(13)22)11-19-16(23)8-9-17(24)21-14-6-2-3-7-14/h4-5,10,12,14H,2-3,6-9,11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: SXOCBZWLADBANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)succinamide
• 别名: N-cyclopentyl-N'-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.175603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.028842343
• LogD (pH = 7.4): 0.68980175
• Log P: 0.73388505
• 摩尔折射率: 92.7977 cm^3
• 极化性: 35.159206 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 6