2-[benzyl(methyl)amino]-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 551682
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-28(18-19-7-3-2-4-8-19)24(15-20-9-5-6-10-21(20)16-24)23(29)27-12-11-22-17-25-13-14-26-22/h2-10,13-14,17H,11-12,15-16,18H2,1H3,(H,27,29)
• InChIKey: IZHSSXFJCCZIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[2-(pyrazin-2-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[2-(pyrazin-2-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[2-(2-pyrazinyl)ethyl]-2-indanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.152938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1490278
• LogD (pH = 7.4): 1.9228694
• Log P: 2.7579093
• 摩尔折射率: 114.2674 cm^3
• 极化性: 44.47535 Å^3
• 极化表面积: 58.12 Å^2