4-[(4-methylphenyl)methyl]-11-{[(4-phenyl-1,3-thiazol-2-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: 839172
• 分子式: C28H26N4OS2
• 平均质量: 498.66224
• 单一同位素质量: 498.15480347
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H26N4OS2/c1-18-7-9-19(10-8-18)15-32-17-30-27-26(28(32)33)22-12-11-21(13-24(22)35-27)29-14-25-31-23(16-34-25)20-5-3-2-4-6-20/h2-10,16-17,21,29H,11-15H2,1H3
• InChIKey: WEPYHDFBQNLJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-{[(4-phenyl-1,3-thiazol-2-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-[(4-methylphenyl)methyl]-11-{[(4-phenyl-1,3-thiazol-2-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-(4-methylbenzyl)-7-{[(4-phenyl-1,3-thiazol-2-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: 1
• LogD (pH = 5.5): 3.5253634
• LogD (pH = 7.4): 5.2507195
• Log P: 6.145932
• 摩尔折射率: 143.1061 cm^3
• 极化性: 55.014015 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -7.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6