1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 439635
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12=NCCCn1c(CC(=O)N1CC(Cc3ccc(cc3)CO)CC1)cs2
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H25N3O2S/c24-13-16-4-2-15(3-5-16)10-17-6-9-22(12-17)19(25)11-18-14-26-20-21-7-1-8-23(18)20/h2-5,14,17,24H,1,6-13H2
• InChIKey: LVUFIOJWXSGWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: (4-{[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022253448
• LogD (pH = 7.4): 1.1430286
• Log P: 1.232388
• 摩尔折射率: 107.071 cm^3
• 极化性: 40.455784 Å^3
• 极化表面积: 56.14 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 5