1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 743852
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)27-16-11-15(22-18(20)23-16)25-9-7-19(8-10-25)17(26)21-13-5-3-4-6-14(13)24-19/h3-6,11-12,24H,7-10H2,1-2H3,(H,21,26)(H2,20,22,23)
• InChIKey: QBYUESWVQQMGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-amino-6-isopropoxypyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-amino-6-isopropoxy-4-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973546
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9854914
• LogD (pH = 7.4): 2.1556854
• Log P: 2.2621133
• 摩尔折射率: 108.1134 cm^3
• 极化性: 38.563198 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3