1-cyclopentyl-N3-({7-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: 349924
• 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)ccc(c2)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cc(cc2)C)C1CCCC1
• InChI: InChI=1S/C24H27N5O3/c1-3-9-25-23(31)19-14-29(18-6-4-5-7-18)15-20(22(19)30)24(32)26-12-17-13-28-10-8-16(2)11-21(28)27-17/h3,8,10-11,13-15,18H,1,4-7,9,12H2,2H3,(H,25,31)(H,26,32)
• InChIKey: HGSFGPQBEUVJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-({7-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-({7-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'-[(7-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: 13.558062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3015028
• LogD (pH = 7.4): 1.841325
• Log P: 1.8563744
• 摩尔折射率: 123.0834 cm^3
• 极化性: 45.96923 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: -6.75
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7