4-[(2-chlorophenyl)methyl]-11-{methyl[(1-methyl-1H-imidazol-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: 625061
• 分子式: C23H24ClN5OS
• 平均质量: 453.98756
• 单一同位素质量: 453.13900909
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl)Cc1nccn1C
• InChI: InChI=1S/C23H24ClN5OS/c1-27-10-9-25-20(27)13-28(2)16-7-8-17-19(11-16)31-22-21(17)23(30)29(14-26-22)12-15-5-3-4-6-18(15)24/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3
• InChIKey: JGSNTBLNUJMZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-11-{methyl[(1-methyl-1H-imidazol-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-chlorophenyl)methyl]-11-{methyl[(1-methylimidazol-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-chlorobenzyl)-7-{methyl[(1-methyl-1H-imidazol-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): 2.0306535
• LogD (pH = 7.4): 3.6086488
• Log P: 4.032941
• 摩尔折射率: 126.0433 cm^3
• 极化性: 46.83456 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5