1-cyclohexyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 729600
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N(C(C)C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(C(C)C)C)C1CCCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-14(2)11-22-20(26)17-12-24(16-9-7-6-8-10-16)13-18(19(17)25)21(27)23(5)15(3)4/h12-16H,6-11H2,1-5H3,(H,22,26)
• InChIKey: MMDNINAHDDQCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7053847
• LogD (pH = 7.4): 2.7053854
• Log P: 2.7053854
• 摩尔折射率: 107.32 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.47
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4