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

• ChemBase编号: 462782
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H19N7O/c17-12-9-13(21-15(18)20-12)23-7-5-16(6-8-23)14(24)19-10-3-1-2-4-11(10)22-16/h1-4,9,22H,5-8H2,(H,19,24)(H4,17,18,20,21)
• InChIKey: YVLFUNIMWZKETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2,6-diamino-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: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.6555098
• LogD (pH = 7.4): 0.636301
• Log P: 0.8174756
• 摩尔折射率: 97.1832 cm^3
• 极化性: 33.501698 Å^3
• 极化表面积: 122.19 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: 4
• Log P: 0.55
• LOG S: -2.04
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 1