6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839476
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-6-10-23(4)13-16-7-8-17(19(26)21-16)18(25)20-9-11-24-15(3)12-14(2)22-24/h7-8,12H,5-6,9-11,13H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: MFBYZXRLSAXKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[butyl(methyl)amino]methyl}-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.18613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0206923
• LogD (pH = 7.4): -0.25367844
• Log P: 0.6438747
• 摩尔折射率: 116.5353 cm^3
• 极化性: 39.1785 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.54
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7