5-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 623858
• 分子式: C17H12ClN5S
• 平均质量: 353.82868
• 单一同位素质量: 353.05019409
• SMILES: c1(n(Cc2sc(cc2)Cl)ccn1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Clc1ccc(s1)Cn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H12ClN5S/c18-15-5-4-13(24-15)11-23-8-7-20-17(23)12-9-21-16(22-10-12)14-3-1-2-6-19-14/h1-10H,11H2
• InChIKey: ORTMDHPTIRMNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chlorothiophen-2-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[(5-chloro-2-thienyl)methyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5215952
• LogD (pH = 7.4): 3.8772116
• Log P: 3.885017
• 摩尔折射率: 114.0248 cm^3
• 极化性: 36.939068 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4