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

• ChemBase编号: 374340
• 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)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O/c1-18-14-6-9-19-16(21-14)23-10-7-17(8-11-23)15(24)20-12-4-2-3-5-13(12)22-17/h2-6,9,22H,7-8,10-11H2,1H3,(H,20,24)(H,18,19,21)
• InChIKey: UYUJMWANMJHGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(methylamino)-2-pyrimidinyl]-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: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.124951676
• LogD (pH = 7.4): 1.1943829
• Log P: 1.3536482
• 摩尔折射率: 97.6627 cm^3
• 极化性: 34.190125 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.07
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2