4-(2,3-dihydro-1H-inden-2-yl)-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 747088
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: CC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H27N3OS/c1-14(2)12-24-17-7-8-19-20(11-17)28-22-21(19)23(27)26(13-25-22)18-9-15-5-3-4-6-16(15)10-18/h3-6,13-14,17-18,24H,7-12H2,1-2H3
• InChIKey: XZASIJRVBKYRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-7-(isobutylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5470012
• LogD (pH = 7.4): 2.081139
• Log P: 4.7756224
• 摩尔折射率: 115.6317 cm^3
• 极化性: 43.40927 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.72
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3