5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 707529
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1(c(c2cnc(nc2)c2sccc2)ncc1)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1cnc(nc1)c1cccs1)c1ccncc1
• InChI: InChI=1S/C19H17N5S/c1-2-16(14-5-7-20-8-6-14)24-10-9-21-19(24)15-12-22-18(23-13-15)17-4-3-11-25-17/h3-13,16H,2H2,1H3
• InChIKey: BTSHHWLJNSXCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-[1-(1-pyridin-4-ylpropyl)-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): 3.0020382
• LogD (pH = 7.4): 3.5528693
• Log P: 3.5644739
• 摩尔折射率: 119.3749 cm^3
• 极化性: 38.718662 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: 2.36
• LOG S: -2.45
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5