3-cyclopropaneamido-N-[(6-hydroxypyrimidin-4-yl)methyl]-4-methylbenzamide

• ChemBase编号: 765118
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C(=O)(Nc1cc(C(=O)NCc2cc(ncn2)O)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H18N4O3/c1-10-2-3-12(6-14(10)21-17(24)11-4-5-11)16(23)18-8-13-7-15(22)20-9-19-13/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,18,23)(H,21,24)(H,19,20,22)
• InChIKey: SOPCFONRVNMILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-[(6-hydroxypyrimidin-4-yl)methyl]-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-[(6-hydroxypyrimidin-4-yl)methyl]-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-[(6-hydroxypyrimidin-4-yl)methyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.679407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7518151
• LogD (pH = 7.4): 1.7517945
• Log P: 1.751817
• 摩尔折射率: 90.3856 cm^3
• 极化性: 33.05167 Å^3
• 极化表面积: 104.21 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: 3
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 5