5-{[4-(furan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(propylsulfanyl)pyrimidine

• ChemBase编号: 437739
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12C(N(Cc3cnc(nc3)SCCC)CCc1[nH]cn2)c1occc1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCc2c(C1c1ccco1)nc[nH]2
• InChI: InChI=1S/C18H21N5OS/c1-2-8-25-18-19-9-13(10-20-18)11-23-6-5-14-16(22-12-21-14)17(23)15-4-3-7-24-15/h3-4,7,9-10,12,17H,2,5-6,8,11H2,1H3,(H,21,22)
• InChIKey: KGPZJWPOAKSNDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7369909
• LogD (pH = 7.4): 2.4484303
• Log P: 2.489027
• 摩尔折射率: 100.3832 cm^3
• 极化性: 38.084515 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6