2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 835503
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(c(ncn1CCc1nc(nc(c1)O)C)c1ccccc1)c1nccs1
• Canonical SMILES: Oc1cc(CCn2cnc(c2c2nccs2)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H17N5OS/c1-13-22-15(11-16(25)23-13)7-9-24-12-21-17(14-5-3-2-4-6-14)18(24)19-20-8-10-26-19/h2-6,8,10-12H,7,9H2,1H3,(H,22,23,25)
• InChIKey: SISAWUXKDUFLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 2-methyl-6-{2-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5503018
• LogD (pH = 7.4): 3.5819666
• Log P: 3.5823898
• 摩尔折射率: 111.2341 cm^3
• 极化性: 39.8485 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5