4-[2-(2-chlorophenyl)ethyl]-11-[methyl(1,3-thiazol-4-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 845560
• 分子式: C23H23ClN4OS2
• 平均质量: 471.03792
• 单一同位素质量: 470.10018106
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(C2)N(Cc1ncsc1)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl)Cc1cscn1
• InChI: InChI=1S/C23H23ClN4OS2/c1-27(11-16-12-30-14-26-16)17-6-7-18-20(10-17)31-22-21(18)23(29)28(13-25-22)9-8-15-4-2-3-5-19(15)24/h2-5,12-14,17H,6-11H2,1H3
• InChIKey: HYGIKTCSAUUBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-[methyl(1,3-thiazol-4-ylmethyl)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-[methyl(1,3-thiazol-4-ylmethyl)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-[methyl(1,3-thiazol-4-ylmethyl)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): 2.812928
• LogD (pH = 7.4): 4.4814816
• Log P: 4.8834944
• 摩尔折射率: 128.306 cm^3
• 极化性: 47.88923 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6