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

• ChemBase编号: 444336
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(sc(nc1CC)C)Cn1c(c2cnc(nc2)c2occc2)ncc1
• Canonical SMILES: CCc1nc(sc1Cn1ccnc1c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C18H17N5OS/c1-3-14-16(25-12(2)22-14)11-23-7-6-19-18(23)13-9-20-17(21-10-13)15-5-4-8-24-15/h4-10H,3,11H2,1-2H3
• InChIKey: UYZRPWUOOMQXQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.761626
• LogD (pH = 7.4): 3.1182365
• Log P: 3.1259758
• 摩尔折射率: 116.7416 cm^3
• 极化性: 37.27232 Å^3
• 极化表面积: 69.63 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: 0
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5