3-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]benzamide

• ChemBase编号: 543118
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(NCc1cc(ncn1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,23)7-6-12-4-3-5-13(8-12)16(22)18-10-14-9-15(21)20-11-19-14/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: MSZRQLVCWQDDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(6-hydroxy-4-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.682755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8839189
• LogD (pH = 7.4): 1.8838985
• Log P: 1.8839208
• 摩尔折射率: 88.3111 cm^3
• 极化性: 33.174698 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6