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

• ChemBase编号: 327907
• 分子式: C25H24N4OS
• 平均质量: 428.54926
• 单一同位素质量: 428.16708241
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1cnccc1
• Canonical SMILES: O=c1c2c(ncn1C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1cccnc1
• InChI: InChI=1S/C25H24N4OS/c30-25-23-21-8-7-19(27-14-16-4-3-9-26-13-16)12-22(21)31-24(23)28-15-29(25)20-10-17-5-1-2-6-18(17)11-20/h1-6,9,13,15,19-20,27H,7-8,10-12,14H2
• InChIKey: DVWKDFWCICWQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-[(pyridin-3-ylmethyl)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-[(pyridin-3-ylmethyl)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-pyridinylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9067502
• LogD (pH = 7.4): 2.180652
• Log P: 4.0381203
• 摩尔折射率: 124.3432 cm^3
• 极化性: 46.57748 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4