N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 539583
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: C1(N2CCN(CC2)CC)(Cc2c(C1)cccc2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H33N5O/c1-4-28-11-13-29(14-12-28)24(16-20-7-5-6-8-21(20)17-24)23(30)25-10-9-22-26-18(2)15-19(3)27-22/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,25,30)
• InChIKey: QIFMOMOFIAKSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018468276
• LogD (pH = 7.4): 1.7301248
• Log P: 2.3081992
• 摩尔折射率: 120.6475 cm^3
• 极化性: 46.565296 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: 1.38
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5