1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 588968
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H20N6O2/c1-13-14(12-21-17-6-9-22-26(13)17)18(27)25-10-7-20(8-11-25)19(28)23-15-4-2-3-5-16(15)24-20/h2-6,9,12,24H,7-8,10-11H2,1H3,(H,23,28)
• InChIKey: AEQPXNXSSSVBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6003352
• LogD (pH = 7.4): 0.6003716
• Log P: 0.6003735
• 摩尔折射率: 117.8536 cm^3
• 极化性: 38.54427 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.51
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 1