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

• ChemBase编号: 762439
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-21(12-14-7-8-22(13-14)15-5-3-2-4-6-15)18(25)16-11-17(24)20-19-23(16)9-10-26-19/h2-6,9-11,14H,7-8,12-13H2,1H3
• InChIKey: FWUICJDVKUNWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-7-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-methyl-7-oxo-N-[(1-phenyl-3-pyrrolidinyl)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): 1.6765476
• LogD (pH = 7.4): 1.8257843
• Log P: 1.8280616
• 摩尔折射率: 105.002 cm^3
• 极化性: 38.983376 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4