1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 857547
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CCc1nccnc1
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C26H26N4O/c1-2-18-7-9-19(10-8-18)26-25-22(21-5-3-4-6-23(21)29-25)13-16-30(26)24(31)12-11-20-17-27-14-15-28-20/h3-10,14-15,17,26,29H,2,11-13,16H2,1H3
• InChIKey: PYHPPFGQBNCENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 1-(4-ethylphenyl)-2-[3-(2-pyrazinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6598938
• LogD (pH = 7.4): 3.6598983
• Log P: 3.6598983
• 摩尔折射率: 121.6558 cm^3
• 极化性: 48.09616 Å^3
• 极化表面积: 61.88 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: 2.86
• LOG S: -6.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4