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

• ChemBase编号: 775771
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N(CCCN(C)C)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C22H38N4O3/c1-16(2)9-10-23-21(28)18-14-26(13-17(3)4)15-19(20(18)27)22(29)25(7)12-8-11-24(5)6/h14-17H,8-13H2,1-7H3,(H,23,28)
• InChIKey: ZBGNPDZLBGQOMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1311549
• LogD (pH = 7.4): 0.6001887
• Log P: 1.8222543
• 摩尔折射率: 118.4451 cm^3
• 极化性: 45.19111 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.88
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8