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

• ChemBase编号: 781378
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1nc(c[nH]1)C
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H26N4/c1-13(2)10-18-20-16(15-6-4-5-7-17(15)23-20)8-9-24(18)12-19-21-11-14(3)22-19/h4-7,11,13,18,23H,8-10,12H2,1-3H3,(H,21,22)
• InChIKey: MJHDDCHKZNMPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008192
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.577406
• LogD (pH = 7.4): 3.416994
• Log P: 3.454519
• 摩尔折射率: 98.4526 cm^3
• 极化性: 39.218258 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: 4.09
• LOG S: -4.23
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3