1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 576360
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cnc(nc1)NC(C)C)CC2
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)23-19-21-11-15(12-22-19)13-26-9-7-20(8-10-26)18(27)24-16-5-3-4-6-17(16)25-20/h3-6,11-12,14,25H,7-10,13H2,1-2H3,(H,24,27)(H,21,22,23)
• InChIKey: HMWXFQRZONNGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.972468
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6452086
• LogD (pH = 7.4): 1.0002964
• Log P: 1.3659265
• 摩尔折射率: 110.6307 cm^3
• 极化性: 40.091103 Å^3
• 极化表面积: 82.18 Å^2