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

• ChemBase编号: 508539
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O/c1-11-10-14(21-16(18)19-11)23-8-6-17(7-9-23)15(24)20-12-4-2-3-5-13(12)22-17/h2-5,10,22H,6-9H2,1H3,(H,20,24)(H2,18,19,21)
• InChIKey: ZFKATQWQYNIKMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973697
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.65917295
• LogD (pH = 7.4): 0.47604585
• Log P: 1.1833142
• 摩尔折射率: 96.7608 cm^3
• 极化性: 34.113876 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 1