4-[2-(2-chlorophenyl)ethyl]-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: 585355
• 分子式: C24H24ClN5OS
• 平均质量: 465.99826
• 单一同位素质量: 465.13900909
• SMILES: c12c(ncn(c1=O)CCc1c(Cl)cccc1)sc1c2CCC(C1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN5OS/c1-15-11-27-18(12-26-15)13-28-17-6-7-19-21(10-17)32-23-22(19)24(31)30(14-29-23)9-8-16-4-2-3-5-20(16)25/h2-5,11-12,14,17,28H,6-10,13H2,1H3
• InChIKey: OREBYMGZWLYTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-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-[2-(2-chlorophenyl)ethyl]-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-[2-(2-chlorophenyl)ethyl]-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): 0.9315798
• LogD (pH = 7.4): 2.6589534
• Log P: 3.5376787
• 摩尔折射率: 128.0806 cm^3
• 极化性: 48.227215 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6