2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}acetic acid

• ChemBase编号: 636131
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(cc(ncn1)c1ccc(CC(=O)O)cc1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C14H15N3O2/c1-17(2)13-8-12(15-9-16-13)11-5-3-10(4-6-11)7-14(18)19/h3-6,8-9H,7H2,1-2H3,(H,18,19)
• InChIKey: MOQQFIZQOOXWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}acetic acid
• IUPAC传统名: {4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}acetic acid
• 别名: {4-[6-(dimethylamino)pyrimidin-4-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7666094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7067857
• LogD (pH = 7.4): -0.8047634
• Log P: 1.2022696
• 摩尔折射率: 73.5362 cm^3
• 极化性: 28.492777 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4