2-(diethylamino)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 759544
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12C(N(C(=O)CN(CC)CC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1)CC
• InChI: InChI=1S/C23H28N4O/c1-4-26(5-2)15-21(28)27-14-13-18-17-10-6-7-11-19(17)25-22(18)23(27)20-12-8-9-16(3)24-20/h6-12,23,25H,4-5,13-15H2,1-3H3
• InChIKey: RXMMFAAOXKBUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: N,N-diethyl-2-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 15.144157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1988212
• LogD (pH = 7.4): 1.9950893
• Log P: 2.736902
• 摩尔折射率: 112.342 cm^3
• 极化性: 44.60639 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2