1-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 661061
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c12C(N(Cc3n(cnc3)C)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cncn1C
• InChI: InChI=1S/C14H21N5S/c1-18-10-15-7-11(18)8-19-5-3-12-14(17-9-16-12)13(19)4-6-20-2/h7,9-10,13H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: NHRFUHUFQLIPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-[(1-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.99996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1371982
• LogD (pH = 7.4): 0.4292487
• Log P: 0.5787055
• 摩尔折射率: 84.255 cm^3
• 极化性: 31.975443 Å^3
• 极化表面积: 49.74 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: 1
• Log P: -0.35
• LOG S: -1.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5