2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 850486
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H20N6O2/c1-12-5-6-15(10-21-12)26-18-14(4-3-7-20-18)9-22-17(25)11-24-16(19)8-13(2)23-24/h3-8,10H,9,11,19H2,1-2H3,(H,22,25)
• InChIKey: RHLDWWQQQVCTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.36167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.042965
• LogD (pH = 7.4): 0.20045565
• Log P: 0.202801
• 摩尔折射率: 107.7547 cm^3
• 极化性: 36.67454 Å^3
• 极化表面积: 107.95 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: 0.35
• LOG S: -3.38
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 6