2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 576266
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O3/c1-11-2-3-13(24-11)5-8-19-17-20-9-6-14(21-17)15-10-12(16(22)23)4-7-18-15/h2-4,6-7,9-10H,5,8H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: IXXJVYXPFYOFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(5-methyl-2-furyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6759515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19690472
• LogD (pH = 7.4): -1.2426122
• Log P: 1.7446853
• 摩尔折射率: 89.3722 cm^3
• 极化性: 33.903996 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.65
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6