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

• ChemBase编号: 859711
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2n(c1)ccc(c2)C)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cn3c(n2)cc(cc3)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C23H29N5O3/c1-14(2)10-27-12-18(21(29)19(13-27)23(31)25-15(3)4)22(30)24-9-17-11-28-7-6-16(5)8-20(28)26-17/h6-8,11-15H,9-10H2,1-5H3,(H,24,30)(H,25,31)
• InChIKey: CAUQCHNTFFXWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-isopropyl-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: 13.621825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2332373
• LogD (pH = 7.4): 1.7730596
• Log P: 1.7881088
• 摩尔折射率: 120.4191 cm^3
• 极化性: 45.09849 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: 1.14
• LOG S: -6.45
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 5