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

• ChemBase编号: 601553
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N5O/c1-3-4-5-20-22-12-16(23-20)13-26-11-10-18-19(14-26)25-21(24-18)15-6-8-17(27-2)9-7-15/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: BDMRRWPRPTWYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9649108
• LogD (pH = 7.4): 2.7135596
• Log P: 2.8761444
• 摩尔折射率: 117.2104 cm^3
• 极化性: 41.704994 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.85
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 7