2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide

• ChemBase编号: 746839
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1n2c(=NCCC2)sc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H25N5OS/c1-12(2)15-18-8-10-21(15)13(3)16(23)19-7-5-14-11-24-17-20-6-4-9-22(14)17/h8,10-13H,4-7,9H2,1-3H3,(H,19,23)
• InChIKey: KRMALUFDOQFNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.326821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.225931
• LogD (pH = 7.4): 0.8433064
• Log P: 1.0921438
• 摩尔折射率: 98.8923 cm^3
• 极化性: 37.3134 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6