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

• ChemBase编号: 483087
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C18H21N5OS/c1-2-8-25-18-19-9-13(10-20-18)17-16-15(21-12-22-16)5-6-23(17)11-14-4-3-7-24-14/h3-4,7,9-10,12,17H,2,5-6,8,11H2,1H3,(H,21,22)
• InChIKey: GVRWMPTVMXURQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7205484
• LogD (pH = 7.4): 2.4450493
• Log P: 2.489027
• 摩尔折射率: 100.3832 cm^3
• 极化性: 38.084583 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: 1.45
• LOG S: -3.03
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6