2-[2-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 453991
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(oc(cc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H15N5O4/c1-18-15(23)14-3-2-11(26-14)9-21-17-20-7-5-12(22-17)13-8-10(16(24)25)4-6-19-13/h2-8H,9H2,1H3,(H,18,23)(H,24,25)(H,20,21,22)
• InChIKey: ZWXNILHWJJCEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6647773
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0683988
• LogD (pH = 7.4): -2.5079052
• Log P: 0.50626177
• 摩尔折射率: 93.2097 cm^3
• 极化性: 35.099632 Å^3
• 极化表面积: 130.24 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: 7
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.34
• 极化表面积: 130.24 Å^2
• 可自由旋转的化学键: 6