4-[(3-chlorophenyl)methyl]-11-{methyl[(4-methyl-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: 328597
• 分子式: C23H23ClN4OS2
• 平均质量: 471.03792
• 单一同位素质量: 470.10018106
• SMILES: c12c(ncn(c1=O)Cc1cc(Cl)ccc1)sc1c2CCC(C1)N(Cc1nc(cs1)C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)Cl)Cc1scc(n1)C
• InChI: InChI=1S/C23H23ClN4OS2/c1-14-12-30-20(26-14)11-27(2)17-6-7-18-19(9-17)31-22-21(18)23(29)28(13-25-22)10-15-4-3-5-16(24)8-15/h3-5,8,12-13,17H,6-7,9-11H2,1-2H3
• InChIKey: SMBSWNNOSAUBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-11-{methyl[(4-methyl-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-[(3-chlorophenyl)methyl]-11-{methyl[(4-methyl-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-(3-chlorobenzyl)-7-{methyl[(4-methyl-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: 0
• LogD (pH = 5.5): 2.3087401
• LogD (pH = 7.4): 4.065199
• Log P: 4.717898
• 摩尔折射率: 127.9917 cm^3
• 极化性: 47.805794 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5