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

• ChemBase编号: 485659
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2c[nH]nc2c2ccccc2)nc(c1)O
• InChI: InChI=1S/C16H16N6O2/c17-12-8-14(23)21-13(20-12)6-7-18-16(24)11-9-19-22-15(11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,18,24)(H,19,22)(H3,17,20,21,23)
• InChIKey: JCLRPTKEDABVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94604
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9864124
• LogD (pH = 7.4): 1.9855528
• Log P: 1.9867803
• 摩尔折射率: 91.28 cm^3
• 极化性: 34.158165 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: 0.36
• LOG S: -1.87
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 5