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

• ChemBase编号: 647884
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(c2nc(nc(c2)C)N)cn(nc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H16N8O/c1-9-5-11(19-14(15)18-9)10-6-17-22(7-10)8-13(23)20-12-3-4-16-21(12)2/h3-7H,8H2,1-2H3,(H,20,23)(H2,15,18,19)
• InChIKey: YTDDNBFONYUXQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09878487
• LogD (pH = 7.4): -0.07892246
• Log P: -0.07866229
• 摩尔折射率: 108.1464 cm^3
• 极化性: 32.269558 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.85
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4