2-methoxy-5-{1-[1-(thiophen-3-yl)propan-2-yl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 429021
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(n(C(Cc2cscc2)C)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1C(Cc1cscc1)C
• InChI: InChI=1S/C15H16N4OS/c1-11(7-12-3-6-21-10-12)19-5-4-16-14(19)13-8-17-15(20-2)18-9-13/h3-6,8-11H,7H2,1-2H3
• InChIKey: YRPDYDMEZUFVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[1-(thiophen-3-yl)propan-2-yl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[1-(thiophen-3-yl)propan-2-yl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[1-methyl-2-(3-thienyl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.526964
• LogD (pH = 7.4): 2.9021459
• Log P: 2.9109778
• 摩尔折射率: 92.9768 cm^3
• 极化性: 31.760393 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.32
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5