N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 525574
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCc1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCc2cccnc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-15(2)8-10-26-13-17(20(28)24-12-16-7-6-9-23-11-16)19(27)18(14-26)21(29)25-22(3,4)5/h6-7,9,11,13-15H,8,10,12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: UMEWUTYFNZLBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-(3-methylbutyl)-4-oxo-N5-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-(3-methylbutyl)-4-oxo-N'-(3-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.760139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7639025
• LogD (pH = 7.4): 1.8354175
• Log P: 1.8364311
• 摩尔折射率: 113.181 cm^3
• 极化性: 43.152718 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -5.91
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7