1-cyclopentyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 840731
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCC(CN(C)C)(C)C)C1CCCC1
• InChI: InChI=1S/C22H34N4O3/c1-6-11-23-20(28)17-12-26(16-9-7-8-10-16)13-18(19(17)27)21(29)24-14-22(2,3)15-25(4)5/h6,12-13,16H,1,7-11,14-15H2,2-5H3,(H,23,28)(H,24,29)
• InChIKey: PWOAQZZWPIVYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-cyclopentyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.093937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1680129
• LogD (pH = 7.4): 0.5583878
• Log P: 1.8009838
• 摩尔折射率: 115.7172 cm^3
• 极化性: 44.222435 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: 1.06
• LOG S: -4.29
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8