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

• ChemBase编号: 773647
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c1(n(C(Cc2cnccc2)C)ccn1)c1cnc(nc1)c1sccc1
• Canonical SMILES: CC(n1ccnc1c1cnc(nc1)c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C19H17N5S/c1-14(10-15-4-2-6-20-11-15)24-8-7-21-19(24)16-12-22-18(23-13-16)17-5-3-9-25-17/h2-9,11-14H,10H2,1H3
• InChIKey: FGKJAJPYZXPMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7255814
• LogD (pH = 7.4): 3.3328743
• Log P: 3.3455644
• 摩尔折射率: 119.6059 cm^3
• 极化性: 38.64242 Å^3
• 极化表面积: 56.49 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: 2.25
• LOG S: -2.35
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5