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

• ChemBase编号: 836209
• 分子式: C25H26N4OS2
• 平均质量: 462.63014
• 单一同位素质量: 462.15480347
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)N(Cc1nc(sc1)C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C25H26N4OS2/c1-15-27-18(13-31-15)12-28(2)19-7-8-21-22(11-19)32-24-23(21)25(30)29(14-26-24)20-9-16-5-3-4-6-17(16)10-20/h3-6,13-14,19-20H,7-12H2,1-2H3
• InChIKey: AQEJIAGSHMLCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{methyl[(2-methyl-1,3-thiazol-4-yl)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-{methyl[(2-methyl-1,3-thiazol-4-yl)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-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]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: 0
• LogD (pH = 5.5): 2.2832868
• LogD (pH = 7.4): 3.9994073
• Log P: 4.5021696
• 摩尔折射率: 130.9217 cm^3
• 极化性: 48.86394 Å^3
• 极化表面积: 48.8 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: 0
• Log P: 3.5
• LOG S: -5.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4