1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 371407
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)c2c(n1)scc2
• InChI: InChI=1S/C19H19N5OS/c1-12-20-16(13-6-11-26-17(13)21-12)24-9-7-19(8-10-24)18(25)22-14-4-2-3-5-15(14)23-19/h2-6,11,23H,7-10H2,1H3,(H,22,25)
• InChIKey: FFOWTSHWIUAQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9517157
• LogD (pH = 7.4): 3.059021
• Log P: 3.0605812
• 摩尔折射率: 105.44 cm^3
• 极化性: 38.485344 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 1