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

• ChemBase编号: 528388
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCNc1nccc(c1)C)N
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C15H22N6O/c1-9-4-5-17-12(8-9)18-6-7-19-15(22)14(16)13-10(2)20-21-11(13)3/h4-5,8,14H,6-7,16H2,1-3H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: YDESZFUGKLLNIY-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-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.69774
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.2122047
• LogD (pH = 7.4): -0.58145946
• Log P: 0.005508276
• 摩尔折射率: 87.9894 cm^3
• 极化性: 32.36453 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: 0.31
• LOG S: -2.98
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6