2-{4-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1,3-thiazol-2-yl}pyrimidine

• ChemBase编号: 853792
• 分子式: C21H19N5S
• 平均质量: 373.47406
• 单一同位素质量: 373.13611663
• SMILES: n1c(c(n(c1)CCc1nc(sc1)c1ncccn1)C1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CC1)CCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C21H19N5S/c1-2-5-15(6-3-1)18-19(16-7-8-16)26(14-24-18)12-9-17-13-27-21(25-17)20-22-10-4-11-23-20/h1-6,10-11,13-14,16H,7-9,12H2
• InChIKey: BIQFNTUGWRWWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1,3-thiazol-2-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-(5-cyclopropyl-4-phenylimidazol-1-yl)ethyl]-1,3-thiazol-2-yl}pyrimidine
• 别名: 2-{4-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1,3-thiazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4983227
• LogD (pH = 7.4): 4.0864882
• Log P: 4.1064234
• 摩尔折射率: 127.0558 cm^3
• 极化性: 41.539486 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.57
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6