5-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-ethyl-4-methyl-1H-imidazole

• ChemBase编号: 475343
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H30N4/c1-6-19-23-14(2)18(24-19)13-26-12-11-16-15-9-7-8-10-17(15)25-20(16)21(26)22(3,4)5/h7-10,21,25H,6,11-13H2,1-5H3,(H,23,24)
• InChIKey: LPYRBSLPNHRENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-ethyl-4-methyl-1H-imidazole
• IUPAC传统名: 4-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-ethyl-5-methyl-3H-imidazole
• 别名: 1-tert-butyl-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.457517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.029488
• LogD (pH = 7.4): 3.936586
• Log P: 4.13634
• 摩尔折射率: 107.7908 cm^3
• 极化性: 42.82953 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 4.71
• LOG S: -4.48
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3