2-(butylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine

• ChemBase编号: 696002
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H21N5S/c1-2-3-6-21-15-16-7-12(8-17-15)9-20-5-4-13-14(10-20)19-11-18-13/h7-8,11H,2-6,9-10H2,1H3,(H,18,19)
• InChIKey: JJCWVNJAOWRYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• 别名: 5-{[2-(butylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13767079
• LogD (pH = 7.4): 1.6857045
• Log P: 1.9369196
• 摩尔折射率: 88.2354 cm^3
• 极化性: 33.468166 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6