3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide

• ChemBase编号: 517066
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C20H23N3O2S/c1-20(2,25)9-7-15-5-3-6-16(13-15)18(24)21-11-8-17-14-26-19-22-10-4-12-23(17)19/h3,5-6,13-14,25H,4,8,10-12H2,1-2H3,(H,21,24)
• InChIKey: QKWFBBNDBPGGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)benzamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.673579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2674602
• LogD (pH = 7.4): 1.5186207
• Log P: 1.6348321
• 摩尔折射率: 105.5812 cm^3
• 极化性: 39.865643 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6