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

• ChemBase编号: 840020
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)21-16-7-10-20-18(23-16)25-11-8-19(9-12-25)17(26)22-14-5-3-4-6-15(14)24-19/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: BNCBMZZPTNDWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91956156
• LogD (pH = 7.4): 1.9820577
• Log P: 2.127031
• 摩尔折射率: 106.8301 cm^3
• 极化性: 37.86648 Å^3
• 极化表面积: 82.18 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: 3
• 质子供体: 3
• Log P: 3.81
• LOG S: -5.02
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 3