5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 591274
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)c1nccn1CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H20N4S/c1-22-17-19-10-15(11-20-17)16-18-5-7-21(16)6-4-14-9-12-2-3-13(14)8-12/h2-3,5,7,10-14H,4,6,8-9H2,1H3/t12-,13+,14-/m1/s1
• InChIKey: PUWAHHMFIKZCAK-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}imidazol-2-yl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-(1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8899665
• LogD (pH = 7.4): 3.262703
• Log P: 3.271435
• 摩尔折射率: 102.6139 cm^3
• 极化性: 35.345898 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.35
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5