1-cyclopentyl-N3,N3-diethyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 402979
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1nc2n(c1)ccc(c2)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cc(cc2)C)C1CCCC1)CC
• InChI: InChI=1S/C25H31N5O3/c1-4-28(5-2)25(33)21-16-30(19-8-6-7-9-19)15-20(23(21)31)24(32)26-13-18-14-29-11-10-17(3)12-22(29)27-18/h10-12,14-16,19H,4-9,13H2,1-3H3,(H,26,32)
• InChIKey: RVZYNRZTRGDCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3,N3-diethyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3,N3-diethyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N,N-diethyl-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: 13.632431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5075448
• LogD (pH = 7.4): 2.0473673
• Log P: 2.0624166
• 摩尔折射率: 128.3146 cm^3
• 极化性: 48.051403 Å^3
• 极化表面积: 87.02 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: 1
• Log P: 1.08
• LOG S: -6.26
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5