N3-[3-(dimethylamino)propyl]-1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 405479
• 分子式: C26H38N4O4
• 平均质量: 470.60432
• 单一同位素质量: 470.28930572
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)N(CCCN(C)C)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C26H38N4O4/c1-19(2)12-13-27-25(32)21-17-30(16-20-10-7-8-11-23(20)34-6)18-22(24(21)31)26(33)29(5)15-9-14-28(3)4/h7-8,10-11,17-19H,9,12-16H2,1-6H3,(H,27,32)
• InChIKey: DBJTZRSSHDZVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(dimethylamino)propyl]-1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[3-(dimethylamino)propyl]-1-[(2-methoxyphenyl)methyl]-N3-methyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[3-(dimethylamino)propyl]-1-(2-methoxybenzyl)-N-methyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.289904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8086562
• LogD (pH = 7.4): 0.92268735
• Log P: 2.144753
• 摩尔折射率: 135.7767 cm^3
• 极化性: 51.775757 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.47
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9