4-(2-aminopyridine-4-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 704214
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CN(C(=O)c2cc(ncc2)N)C(C1)C)c1c(C)cccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H20N4O2/c1-12-5-3-4-6-15(12)22-10-13(2)21(11-17(22)23)18(24)14-7-8-20-16(19)9-14/h3-9,13H,10-11H2,1-2H3,(H2,19,20)
• InChIKey: IOYDFTGWJQOZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-aminopyridine-4-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-aminopyridine-4-carbonyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2-aminoisonicotinoyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 1.3522416
• Log P: 1.3539201
• 摩尔折射率: 92.7556 cm^3
• 极化性: 34.444763 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.278599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2384795

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1