6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 399118
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(nn(c1)C)C)C(Nc1ncc(C(=O)NCCCc2ncccc2)cc1)C
• Canonical SMILES: Cn1nc(c(c1)C(Nc1ccc(cn1)C(=O)NCCCc1ccccn1)C)C
• InChI: InChI=1S/C21H26N6O/c1-15(19-14-27(3)26-16(19)2)25-20-10-9-17(13-24-20)21(28)23-12-6-8-18-7-4-5-11-22-18/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: OMZTXQJYMVAXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(1,3-dimethylpyrazol-4-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.629087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5500638
• LogD (pH = 7.4): 1.7090677
• Log P: 1.7113503
• 摩尔折射率: 122.2977 cm^3
• 极化性: 41.226208 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.54
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8