N3-[3-(dimethylamino)-2,2-dimethylpropyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 448024
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC(CN(C)C)(C)C)C(C)C)C
• InChI: InChI=1S/C21H36N4O3/c1-14(2)9-22-19(27)16-10-25(15(3)4)11-17(18(16)26)20(28)23-12-21(5,6)13-24(7)8/h10-11,14-15H,9,12-13H2,1-8H3,(H,22,27)(H,23,28)
• InChIKey: ALWYOVFKQBRCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(dimethylamino)-2,2-dimethylpropyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[3-(dimethylamino)-2,2-dimethylpropyl]-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.258819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2362785
• LogD (pH = 7.4): 0.49012232
• Log P: 1.7327182
• 摩尔折射率: 113.0529 cm^3
• 极化性: 43.3512 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.84
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6