N3-cyclopentyl-1-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 637984
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCc1nc(ccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(CCn1cc(C(=O)NCc2cccc(n2)C)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-16(2)11-12-28-14-20(23(30)25-13-19-10-6-7-17(3)26-19)22(29)21(15-28)24(31)27-18-8-4-5-9-18/h6-7,10,14-16,18H,4-5,8-9,11-13H2,1-3H3,(H,25,30)(H,27,31)
• InChIKey: GCBAFWAYYJYPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-1-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-1-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclopentyl-1-(3-methylbutyl)-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.666286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2636673
• LogD (pH = 7.4): 2.348811
• Log P: 2.3500154
• 摩尔折射率: 119.8579 cm^3
• 极化性: 46.031513 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: 1.75
• LOG S: -6.47
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7