2-(dimethylamino)-1-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 678514
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C)C)nc2c(n1C)cccc2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H25N5O/c1-26(2)14-20(29)28-13-12-16-15-8-4-5-9-17(15)24-21(16)22(28)23-25-18-10-6-7-11-19(18)27(23)3/h4-11,22,24H,12-14H2,1-3H3
• InChIKey: IDTJTNUPYNYVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[1-(1-methyl-1,3-benzodiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: N,N-dimethyl-2-[1-(1-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 15.112725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56225145
• LogD (pH = 7.4): 2.2577498
• Log P: 2.611217
• 摩尔折射率: 114.0666 cm^3
• 极化性: 46.158882 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.95
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3