2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 693291
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(C(=O)NCc2cc(ncn2)O)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1ncnc(c1)O)N(C)C
• InChI: InChI=1S/C15H17FN4O2/c1-20(2)14(10-4-3-5-11(16)6-10)15(22)17-8-12-7-13(21)19-9-18-12/h3-7,9,14H,8H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: LBGNPDFYYOWNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxy-4-pyrimidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.585216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08082358
• LogD (pH = 7.4): 1.2167176
• Log P: 1.3373444
• 摩尔折射率: 80.415 cm^3
• 极化性: 30.379395 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.27
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5