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

• ChemBase编号: 534463
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N7O/c20-18-23-15(21-12-5-6-12)11-16(24-18)26-9-7-19(8-10-26)17(27)22-13-3-1-2-4-14(13)25-19/h1-4,11-12,25H,5-10H2,(H,22,27)(H3,20,21,23,24)
• InChIKey: JMOSYFYUEFALQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-amino-6-(cyclopropylamino)-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): 0.2002087
• LogD (pH = 7.4): 1.4426274
• Log P: 1.5847442
• 摩尔折射率: 109.8878 cm^3
• 极化性: 38.287994 Å^3
• 极化表面积: 108.2 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: 4
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 3