1-cyclopentyl-N3-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 790390
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cccc2C)C1CCCC1
• InChI: InChI=1S/C24H27N5O3/c1-3-11-25-23(31)19-14-28(18-8-4-5-9-18)15-20(22(19)30)24(32)26-12-17-13-29-16(2)7-6-10-21(29)27-17/h3,6-7,10,13-15,18H,1,4-5,8-9,11-12H2,2H3,(H,25,31)(H,26,32)
• InChIKey: URCUUIMMIGKMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-cyclopentyl-N'-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.557035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97564745
• LogD (pH = 7.4): 1.526842
• Log P: 1.5425143
• 摩尔折射率: 123.1919 cm^3
• 极化性: 45.96905 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -6.63
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7