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

• ChemBase编号: 559607
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)sc2c3c(=O)n(cn2)C2Cc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C28H29N3O3S/c1-33-23-10-7-17(11-24(23)34-2)15-29-20-8-9-22-25(14-20)35-27-26(22)28(32)31(16-30-27)21-12-18-5-3-4-6-19(18)13-21/h3-7,10-11,16,20-21,29H,8-9,12-15H2,1-2H3
• InChIKey: RFKBNLJIGUUSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[(3,4-dimethoxyphenyl)methyl]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-{[(3,4-dimethoxyphenyl)methyl]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-[(3,4-dimethoxybenzyl)amino]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7752678
• LogD (pH = 7.4): 2.910396
• Log P: 4.94045
• 摩尔折射率: 139.4265 cm^3
• 极化性: 52.51605 Å^3
• 极化表面积: 63.16 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: 3.85
• LOG S: -6.24
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4