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

• ChemBase编号: 338097
• 分子式: C17H18ClN5S
• 平均质量: 359.87632
• 单一同位素质量: 359.09714428
• SMILES: c12C(N(Cc3nc(ncc3)CC)CCc1[nH]cn2)c1sc(cc1)Cl
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1c1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C17H18ClN5S/c1-2-15-19-7-5-11(22-15)9-23-8-6-12-16(21-10-20-12)17(23)13-3-4-14(18)24-13/h3-5,7,10,17H,2,6,8-9H2,1H3,(H,20,21)
• InChIKey: ZZQGTSVGLYLJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-chlorothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethylpyrimidine
• IUPAC传统名: 4-{[4-(5-chlorothiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethylpyrimidine
• 别名: 4-(5-chloro-2-thienyl)-5-[(2-ethylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.928882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.258414
• LogD (pH = 7.4): 3.034532
• Log P: 3.0775337
• 摩尔折射率: 95.5493 cm^3
• 极化性: 36.82202 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4