N5-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 731273
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1)CC(=C)C
• InChI: InChI=1S/C22H33N3O3/c1-6-25(12-16(4)5)22(28)19-14-24(11-15(2)3)13-18(20(19)26)21(27)23-17-9-7-8-10-17/h13-15,17H,4,6-12H2,1-3,5H3,(H,23,27)
• InChIKey: PDZPFJUZYUKYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-cyclopentyl-N-ethyl-1-isobutyl-N-(2-methyl-2-propen-1-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.460923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8188517
• LogD (pH = 7.4): 2.818853
• Log P: 2.818853
• 摩尔折射率: 111.7449 cm^3
• 极化性: 42.694366 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.14
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6