2-ethyl-4-{4-phenyl-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 408673
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(ncn1CCCN1CCCC1)c1ccccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(CCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-2-20-23-12-11-19(25-20)22-21(18-9-4-3-5-10-18)24-17-27(22)16-8-15-26-13-6-7-14-26/h3-5,9-12,17H,2,6-8,13-16H2,1H3
• InChIKey: YGAWOEMJNPFARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{4-phenyl-1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{5-phenyl-3-[3-(pyrrolidin-1-yl)propyl]imidazol-4-yl}pyrimidine
• 别名: 2-ethyl-4-[4-phenyl-1-(3-pyrrolidin-1-ylpropyl)-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03169852
• LogD (pH = 7.4): 1.0582991
• Log P: 3.6662488
• 摩尔折射率: 109.6565 cm^3
• 极化性: 44.58327 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7