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

• ChemBase编号: 711632
• 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)C(CC)C)C(=O)NCc1occc1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CCC(n1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H34N4O4/c1-7-16(2)27-12-18(21(29)24-11-17-9-8-10-31-17)20(28)19(13-27)22(30)25-14-23(3,4)15-26(5)6/h8-10,12-13,16H,7,11,14-15H2,1-6H3,(H,24,29)(H,25,30)
• InChIKey: DBIUSVMDVAXNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1733387
• LogD (pH = 7.4): 0.5530611
• Log P: 1.7956572
• 摩尔折射率: 120.8362 cm^3
• 极化性: 46.13709 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.9
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 8