2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-2-(3-fluorophenyl)acetic acid

• ChemBase编号: 583377
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1(nc(c(C(=O)NC(C(=O)O)c2cc(F)ccc2)cn1)C)N(C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H17FN4O3/c1-9-12(8-18-16(19-9)21(2)3)14(22)20-13(15(23)24)10-5-4-6-11(17)7-10/h4-8,13H,1-3H3,(H,20,22)(H,23,24)
• InChIKey: RGIPOOPGZCCHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-2-(3-fluorophenyl)acetic acid
• IUPAC传统名: {[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}(3-fluorophenyl)acetic acid
• 别名: ({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)(3-fluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6324344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.84510386
• LogD (pH = 7.4): -1.8727044
• Log P: 1.0794035
• 摩尔折射率: 86.3224 cm^3
• 极化性: 31.53681 Å^3
• 极化表面积: 95.42 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: 2.51
• LOG S: -3.77
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5