5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,6-dimethylpyrimidine

• ChemBase编号: 786531
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(N2Cc3nc([nH]c3CC2)c2ccc(cc2)OC)c(c(nc(n1)C)C)CC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C21H25N5O/c1-5-17-13(2)22-14(3)23-21(17)26-11-10-18-19(12-26)25-20(24-18)15-6-8-16(27-4)9-7-15/h6-9H,5,10-12H2,1-4H3,(H,24,25)
• InChIKey: GDAIAWJCNLUPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,6-dimethylpyrimidine
• IUPAC传统名: 5-ethyl-4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,6-dimethylpyrimidine
• 别名: 5-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.315494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0703566
• LogD (pH = 7.4): 3.703084
• Log P: 3.7948303
• 摩尔折射率: 118.23 cm^3
• 极化性: 40.710274 Å^3
• 极化表面积: 66.93 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: 3.55
• LOG S: -4.88
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4