4-[(4-methylphenyl)methyl]-11-{[(5-methylpyrazin-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: 740841
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ncc(nc1)C
• InChI: InChI=1S/C24H25N5OS/c1-15-3-5-17(6-4-15)13-29-14-28-23-22(24(29)30)20-8-7-18(9-21(20)31-23)27-12-19-11-25-16(2)10-26-19/h3-6,10-11,14,18,27H,7-9,12-13H2,1-2H3
• InChIKey: VXAFNRKBQFMKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-11-{[(5-methylpyrazin-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-{[(5-methylpyrazin-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-{[(5-methyl-2-pyrazinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55282253
• LogD (pH = 7.4): 2.28023
• Log P: 3.1583943
• 摩尔折射率: 123.562 cm^3
• 极化性: 46.263733 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5