4-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 654380
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(ncn(c1=O)Cc1c(n3c(ncc3)C)cccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H19N5OS/c1-13-22-8-9-25(13)16-5-3-2-4-14(16)11-24-12-23-19-18(20(24)26)15-6-7-21-10-17(15)27-19/h2-5,8-9,12,21H,6-7,10-11H2,1H3
• InChIKey: VRPULHSXKWUVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.327247
• LogD (pH = 7.4): 1.217333
• Log P: 2.236235
• 摩尔折射率: 117.4052 cm^3
• 极化性: 40.179802 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3