N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 795130
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1(nccc1)c1cc(C(=O)NCc2nc(nc(c2)O)C)ccc1
• Canonical SMILES: Oc1cc(CNC(=O)c2cccc(c2)n2cccn2)nc(n1)C
• InChI: InChI=1S/C16H15N5O2/c1-11-19-13(9-15(22)20-11)10-17-16(23)12-4-2-5-14(8-12)21-7-3-6-18-21/h2-9H,10H2,1H3,(H,17,23)(H,19,20,22)
• InChIKey: RFLZEEKCEZWZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.958799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7940967
• LogD (pH = 7.4): 1.7941486
• Log P: 1.794161
• 摩尔折射率: 86.0683 cm^3
• 极化性: 32.26191 Å^3
• 极化表面积: 92.93 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: -0.21
• LOG S: -2.59
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4