1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 675298
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H17N5O2S/c18-17-21-12-7-8-22(9-14(12)25-17)15(23)6-5-13-16(24)20-11-4-2-1-3-10(11)19-13/h1-4H,5-9H2,(H2,18,21)(H,20,24)
• InChIKey: UNEVFHQUMYNXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-[3-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-3-oxopropyl]-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6016638
• LogD (pH = 7.4): 1.626922
• Log P: 1.6273543
• 摩尔折射率: 93.3558 cm^3
• 极化性: 36.705166 Å^3
• 极化表面积: 105.23 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: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3