3-(2-ethyl-1H-imidazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 358516
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c12C(N(C(=O)CCn3c(ncc3)CC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N5O/c1-3-22-26-13-16-29(22)14-12-23(31)30-15-11-19-18-8-4-5-9-20(18)28-24(19)25(30)21-10-6-7-17(2)27-21/h4-10,13,16,25,28H,3,11-12,14-15H2,1-2H3
• InChIKey: LVLUHKNTQRXLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9500589
• LogD (pH = 7.4): 2.7748752
• Log P: 2.9721818
• 摩尔折射率: 120.5332 cm^3
• 极化性: 47.544582 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4