N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401500
• 分子式: C16H15FN6O2
• 平均质量: 342.3277032
• 单一同位素质量: 342.12405197
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2[nH]nc(c2)c2ccccc2F)nc(c1)O
• InChI: InChI=1S/C16H15FN6O2/c17-10-4-2-1-3-9(10)11-7-12(23-22-11)16(25)19-6-5-14-20-13(18)8-15(24)21-14/h1-4,7-8H,5-6H2,(H,19,25)(H,22,23)(H3,18,20,21,24)
• InChIKey: GJOYKDKOJIGPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.07634
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.008934
• LogD (pH = 7.4): 2.0005758
• Log P: 2.0093784
• 摩尔折射率: 91.3739 cm^3
• 极化性: 33.869293 Å^3
• 极化表面积: 129.81 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: 4
• Log P: 0.21
• LOG S: -3.19
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 5