4-(1-benzothiophen-2-ylmethyl)-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: 679194
• 分子式: C25H23N5OS2
• 平均质量: 473.61302
• 单一同位素质量: 473.13440238
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H23N5OS2/c1-15-10-27-18(11-26-15)12-28-17-6-7-20-22(9-17)33-24-23(20)25(31)30(14-29-24)13-19-8-16-4-2-3-5-21(16)32-19/h2-5,8,10-11,14,17,28H,6-7,9,12-13H2,1H3
• InChIKey: NNDZIMBJNHVHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-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-(1-benzothien-2-ylmethyl)-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): 1.0479774
• LogD (pH = 7.4): 2.7753644
• Log P: 3.6534371
• 摩尔折射率: 131.645 cm^3
• 极化性: 50.66158 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: 2.85
• LOG S: -6.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5