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

• ChemBase编号: 411890
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H25N5S/c1-12(2)17-18-7-4-13(21-17)10-22-8-5-14-16(20-11-19-14)15(22)6-9-23-3/h4,7,11-12,15H,5-6,8-10H2,1-3H3,(H,19,20)
• InChIKey: RHPQWQDXKAJGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-[(2-isopropylpyrimidin-4-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: 12.999957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2001841
• LogD (pH = 7.4): 2.2891455
• Log P: 2.376333
• 摩尔折射率: 96.4939 cm^3
• 极化性: 37.058594 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: 0.69
• LOG S: -2.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6