2-(4-ethylpiperazin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 571084
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C1(C(=O)NC(Cc2nccnc2)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C23H31N5O/c1-3-27-10-12-28(13-11-27)23(15-19-6-4-5-7-20(19)16-23)22(29)26-18(2)14-21-17-24-8-9-25-21/h4-9,17-18H,3,10-16H2,1-2H3,(H,26,29)
• InChIKey: VBSNQJALNOCJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.12033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6769186
• LogD (pH = 7.4): 1.0658481
• Log P: 1.6539388
• 摩尔折射率: 114.8723 cm^3
• 极化性: 44.875137 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5