N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 517515
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1CNc1nc(nc2c1CCNC2)c1ccccc1)c1occc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2noc(n2)c2ccco2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H18N6O2/c1-2-5-13(6-3-1)18-23-15-11-21-9-8-14(15)19(25-18)22-12-17-24-20(28-26-17)16-7-4-10-27-16/h1-7,10,21H,8-9,11-12H2,(H,22,23,25)
• InChIKey: OVIPFSLNFUSHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.658064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86969745
• LogD (pH = 7.4): 2.625136
• Log P: 3.4246187
• 摩尔折射率: 126.908 cm^3
• 极化性: 39.897255 Å^3
• 极化表面积: 101.9 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: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.87
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5