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

• ChemBase编号: 766136
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-21(12-14-7-8-22(13-14)15-5-3-2-4-6-15)17(24)16-11-20-19-23(18(16)25)9-10-26-19/h2-6,9-11,14H,7-8,12-13H2,1H3
• InChIKey: PAPUINIASCVOBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9388677
• LogD (pH = 7.4): 2.0881042
• Log P: 2.0903816
• 摩尔折射率: 103.573 cm^3
• 极化性: 38.982983 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: -0.51
• LOG S: -2.76
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4