N3-cyclohexyl-1-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 493171
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1nc2n(c1)cc(cc2)C)C(=O)NC1CCCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C25H29N5O3/c1-16-7-10-22-27-18(13-30(22)12-16)11-26-24(32)20-14-29(19-8-9-19)15-21(23(20)31)25(33)28-17-5-3-2-4-6-17/h7,10,12-15,17,19H,2-6,8-9,11H2,1H3,(H,26,32)(H,28,33)
• InChIKey: JLLFEDFCAGFNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-N'-[(6-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: 13.472283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2972611
• LogD (pH = 7.4): 2.0080037
• Log P: 2.0352578
• 摩尔折射率: 125.7329 cm^3
• 极化性: 47.326786 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -7.24
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6