2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 361056
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCNc1cnccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCNc1cccnc1
• InChI: InChI=1S/C14H20N6O/c1-9-12(10(2)20-19-9)13(15)14(21)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,13,17H,6-7,15H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: MCIJPVXTGQNKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.664829
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.2397065
• LogD (pH = 7.4): -1.4007121
• Log P: -1.1023706
• 摩尔折射率: 82.6347 cm^3
• 极化性: 30.6039 Å^3
• 极化表面积: 108.72 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: 4
• Log P: -1.59
• LOG S: -1.25
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6