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

• ChemBase编号: 547804
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(c(C(=O)NC(CC(=O)O)c2ccc(cc2)OCC)cn1)C)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1cnc(nc1C)N(C)C)CC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-5-27-14-8-6-13(7-9-14)16(10-17(24)25)22-18(26)15-11-20-19(23(3)4)21-12(15)2/h6-9,11,16H,5,10H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: ORTDTJORLASDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6773152
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.22059898
• LogD (pH = 7.4): -1.6244982
• Log P: 1.3651786
• 摩尔折射率: 101.9421 cm^3
• 极化性: 37.998543 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.54
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 8