N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 437982
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)15-6-5-14(17(23)19-15)16(22)18-7-4-8-21-11-9-20(3)10-12-21/h5-6,13H,4,7-12H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: ZVGKIHXNPADEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.697527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8550065
• LogD (pH = 7.4): -1.1059717
• Log P: 0.036130212
• 摩尔折射率: 94.5878 cm^3
• 极化性: 35.570595 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.5
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6