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

• ChemBase编号: 638780
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(nc(c(C(=O)NC(C(=O)O)Cc2ccc(F)cc2)cn1)C)N(C)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-10-13(9-19-17(20-10)22(2)3)15(23)21-14(16(24)25)8-11-4-6-12(18)7-5-11/h4-7,9,14H,8H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: XWSLANVELJQHJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.398258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38796425
• LogD (pH = 7.4): -1.5569582
• Log P: 1.4300101
• 摩尔折射率: 91.0774 cm^3
• 极化性: 33.364567 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 2.25
• LOG S: -3.65
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6