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

• ChemBase编号: 342649
• 分子式: C24H24N6
• 平均质量: 396.48756
• 单一同位素质量: 396.2062448
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2nc(c[nH]2)C)nc2c(n1C)cccc2
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N6/c1-15-13-25-21(26-15)14-30-12-11-17-16-7-3-4-8-18(16)27-22(17)23(30)24-28-19-9-5-6-10-20(19)29(24)2/h3-10,13,23,27H,11-12,14H2,1-2H3,(H,25,26)
• InChIKey: HXLDEOAJKKLCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2-[(4-methyl-1H-imidazol-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{2-[(4-methyl-1H-imidazol-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-benzodiazole
• 别名: 1-(1-methyl-1H-benzimidazol-2-yl)-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: 14.007031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6049142
• LogD (pH = 7.4): 3.2827911
• Log P: 3.303364
• 摩尔折射率: 117.8523 cm^3
• 极化性: 47.54356 Å^3
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.48
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3