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

• ChemBase编号: 847029
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C)CC(=C)C
• InChI: InChI=1S/C20H31N3O3/c1-8-22(10-14(4)5)20(26)17-12-23(15(6)7)11-16(18(17)24)19(25)21-9-13(2)3/h11-13,15H,4,8-10H2,1-3,5-7H3,(H,21,25)
• InChIKey: YAKLUQVLWKVZRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2375329
• LogD (pH = 7.4): 2.2375338
• Log P: 2.237534
• 摩尔折射率: 104.4991 cm^3
• 极化性: 39.740417 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: 1.02
• LOG S: -4.52
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5