5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 459205
• 分子式: C19H14N4O3S
• 平均质量: 378.40446
• 单一同位素质量: 378.07866133
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H14N4O3S/c24-16(15-12-22-19-23(18(15)25)9-10-27-19)21-11-13-5-4-8-20-17(13)26-14-6-2-1-3-7-14/h1-10,12H,11H2,(H,21,24)
• InChIKey: QCCNZRHCGYYKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: 5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.119252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.49267
• LogD (pH = 7.4): 2.4927342
• Log P: 2.4927356
• 摩尔折射率: 101.6185 cm^3
• 极化性: 38.802284 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.03
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5