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

• ChemBase编号: 384956
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(cc(nc1N)N(C)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Nc1nc(cc(n1)N(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H23N7O/c1-24(2)14-11-15(22-17(19)21-14)25-9-7-18(8-10-25)16(26)20-12-5-3-4-6-13(12)23-18/h3-6,11,23H,7-10H2,1-2H3,(H,20,26)(H2,19,21,22)
• InChIKey: PJSDTOGQYBHZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973693
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.41572624
• LogD (pH = 7.4): 1.6288395
• Log P: 1.7544454
• 摩尔折射率: 106.9114 cm^3
• 极化性: 37.17247 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 2