N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 623314
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(N2CCN(CC(=O)NC(Cc3[nH]nc(c3)C)C)CC2)ncccn1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7O/c1-13(10-15-11-14(2)21-22-15)20-16(25)12-23-6-8-24(9-7-23)17-18-4-3-5-19-17/h3-5,11,13H,6-10,12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: SUJFDYGJGIRVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.609862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45647866
• LogD (pH = 7.4): 0.119406976
• Log P: 0.13496484
• 摩尔折射率: 98.0037 cm^3
• 极化性: 36.437622 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6