N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 687885
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-10-4-5-14(24-10)12-6-13(21-20-12)15(23)22(3)9-11-7-18-16(17-2)19-8-11/h4-8H,9H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: XAKMUXJBBQYITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.665637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73888403
• LogD (pH = 7.4): 0.7184468
• Log P: 0.74083394
• 摩尔折射率: 92.2162 cm^3
• 极化性: 34.048298 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.71
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5