N-methyl-7-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 597262
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H15N5O2S/c1-21(11-13-10-19-23(12-13)14-5-3-2-4-6-14)17(25)15-9-16(24)20-18-22(15)7-8-26-18/h2-10,12H,11H2,1H3
• InChIKey: CEDZJUJSOLCJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-7-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-methyl-7-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6628072
• LogD (pH = 7.4): 1.6628377
• Log P: 1.6628381
• 摩尔折射率: 101.9085 cm^3
• 极化性: 38.27639 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4