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

• ChemBase编号: 658289
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H21N7O/c1-19-13-10-14(22-16(18)21-13)24-8-6-17(7-9-24)15(25)20-11-4-2-3-5-12(11)23-17/h2-5,10,23H,6-9H2,1H3,(H,20,25)(H3,18,19,21,22)
• InChIKey: USFRUJLKYHWATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973695
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.30232978
• LogD (pH = 7.4): 0.96200335
• Log P: 1.1191797
• 摩尔折射率: 102.6766 cm^3
• 极化性: 35.336586 Å^3
• 极化表面积: 108.2 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: 4
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 2