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

• ChemBase编号: 752387
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-11-13(16(23)19-12(2)14(11)17)15(22)18-5-4-6-21-9-7-20(3)8-10-21/h4-10H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: LGNOTQIKZOBDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.701945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.989643
• LogD (pH = 7.4): -1.2421429
• Log P: -0.2933757
• 摩尔折射率: 94.5904 cm^3
• 极化性: 35.58556 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.56
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5