4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 650472
• 分子式: C27H25N5O2S
• 平均质量: 483.5847
• 单一同位素质量: 483.17289607
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2n(c3ncccc3)ccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H25N5O2S/c33-26-22-6-3-7-23(25(22)27(34)32(26)17-20-9-16-35-19-20)30-14-12-29(13-15-30)18-21-5-4-11-31(21)24-8-1-2-10-28-24/h1-11,16,19H,12-15,17-18H2
• InChIKey: RJOHVJZOCPCPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.598389
• LogD (pH = 7.4): 4.1238194
• Log P: 4.359956
• 摩尔折射率: 148.8077 cm^3
• 极化性: 51.362408 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 4.14
• LOG S: -5.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6