1-methyl-4-[2-(methylamino)pyridine-4-carbonyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 636910
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(C(=O)C1C(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)13-15(21)18(4)7-8-19(13)14(20)11-5-6-17-12(9-11)16-3/h5-6,9-10,13H,7-8H2,1-4H3,(H,16,17)
• InChIKey: JHVDCKPRDXMMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(methylamino)pyridine-4-carbonyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• 别名: 3-isopropyl-1-methyl-4-[2-(methylamino)isonicotinoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.766703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43955773
• LogD (pH = 7.4): 0.5227497
• Log P: 0.5239288
• 摩尔折射率: 82.5009 cm^3
• 极化性: 30.479319 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.77
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3