2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 476867
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(C(C(=O)N2CCN(c3ncccn3)CC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-10-12(11(2)20-19-10)13(16)14(23)21-6-8-22(9-7-21)15-17-4-3-5-18-15/h3-5,13H,6-9,16H2,1-2H3,(H,19,20)
• InChIKey: IGVNIZQTAXATAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2983081
• LogD (pH = 7.4): -0.7314592
• Log P: -0.4420057
• 摩尔折射率: 88.5644 cm^3
• 极化性: 32.685574 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3