2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 829344
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)Cn1ncc(c2nc(nc(c2)OC)N)c1
• Canonical SMILES: CCCn1nc(cc1NC(=O)Cn1ncc(c1)c1cc(OC)nc(n1)N)C
• InChI: InChI=1S/C17H22N8O2/c1-4-5-25-14(6-11(2)23-25)21-15(26)10-24-9-12(8-19-24)13-7-16(27-3)22-17(18)20-13/h6-9H,4-5,10H2,1-3H3,(H,21,26)(H2,18,20,22)
• InChIKey: JFCGFNXCGNTPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(5-methyl-2-propylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.043744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2273132
• LogD (pH = 7.4): 1.2373244
• Log P: 1.2374543
• 摩尔折射率: 124.1957 cm^3
• 极化性: 38.4786 Å^3
• 极化表面积: 125.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 125.77 Å^2
• 可自由旋转的化学键: 7