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

• ChemBase编号: 472429
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCc2cccc(n2)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H32N4O4/c1-18(2)12-13-28-26(33)22-16-31(15-20-9-5-6-11-24(20)35-4)17-23(25(22)32)27(34)29-14-21-10-7-8-19(3)30-21/h5-11,16-18H,12-15H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: BTARGVRWSURVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-(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: 13.324269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4757674
• LogD (pH = 7.4): 2.5609107
• Log P: 2.5621154
• 摩尔折射率: 134.5205 cm^3
• 极化性: 51.501625 Å^3
• 极化表面积: 100.63 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: 1.77
• LOG S: -6.58
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8