ethyl 5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 822307
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(oc(cc1)CNc1nc(c2cnccc2)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N4O3/c1-2-23-16(22)15-6-5-13(24-15)11-20-17-19-9-7-14(21-17)12-4-3-8-18-10-12/h3-10H,2,11H2,1H3,(H,19,20,21)
• InChIKey: SHBNHXUGRXNOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.744966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0555842
• LogD (pH = 7.4): 2.0813704
• Log P: 2.0817087
• 摩尔折射率: 89.1243 cm^3
• 极化性: 34.302143 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.15
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7