2-[2-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 508614
• 分子式: C18H13N5O4
• 平均质量: 363.32692
• 单一同位素质量: 363.09675392
• SMILES: c1(cc(no1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)c1occc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H13N5O4/c24-17(25)11-3-5-19-14(8-11)13-4-6-20-18(22-13)21-10-12-9-16(27-23-12)15-2-1-7-26-15/h1-9H,10H2,(H,24,25)(H,20,21,22)
• InChIKey: XKBWAXSUPNYYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[5-(2-furyl)isoxazol-3-yl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6654398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0494668
• LogD (pH = 7.4): -1.4889737
• Log P: 1.5235556
• 摩尔折射率: 95.2906 cm^3
• 极化性: 37.32891 Å^3
• 极化表面积: 127.17 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: 8
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.11
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 6