2-[2-(diethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 603228
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CC)CC
• Canonical SMILES: CCN(c1nccc(n1)c1nccc(c1)C(=O)O)CC
• InChI: InChI=1S/C14H16N4O2/c1-3-18(4-2)14-16-8-6-11(17-14)12-9-10(13(19)20)5-7-15-12/h5-9H,3-4H2,1-2H3,(H,19,20)
• InChIKey: IYRNDGMVBUQAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(diethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(diethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(diethylamino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6482615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5013025
• LogD (pH = 7.4): -0.93818814
• Log P: 2.1195464
• 摩尔折射率: 76.0856 cm^3
• 极化性: 29.429377 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.69
• LOG S: -3.48
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5