N3-butyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 635649
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C23H34N4O4/c1-6-7-10-24-21(29)18-13-27(12-17-9-8-11-31-17)14-19(20(18)28)22(30)25-15-23(2,3)16-26(4)5/h8-9,11,13-14H,6-7,10,12,15-16H2,1-5H3,(H,24,29)(H,25,30)
• InChIKey: KESMIQZWLGQULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-butyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.735326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1453458
• LogD (pH = 7.4): 0.5810549
• Log P: 1.8236508
• 摩尔折射率: 121.0184 cm^3
• 极化性: 46.13703 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 11
• 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: -4.46
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 8