1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 721783
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)CN(Cc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C27H28N4O2/c1-30(17-19-7-6-13-28-16-19)18-25(32)31-14-12-23-22-10-3-4-11-24(22)29-26(23)27(31)20-8-5-9-21(15-20)33-2/h3-11,13,15-16,27,29H,12,14,17-18H2,1-2H3
• InChIKey: SDONTLGGPJNHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[1-(3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.180261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9688396
• LogD (pH = 7.4): 3.1402938
• Log P: 3.2250566
• 摩尔折射率: 129.7762 cm^3
• 极化性: 51.2615 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.07
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5