4-[(2-methylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 444400
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c12c(ncn(c1=O)Cc1c(C)cccc1)sc1c2CCNC1
• Canonical SMILES: Cc1ccccc1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H17N3OS/c1-11-4-2-3-5-12(11)9-20-10-19-16-15(17(20)21)13-6-7-18-8-14(13)22-16/h2-5,10,18H,6-9H2,1H3
• InChIKey: FNTJUMZOPVNWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)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-methylphenyl)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-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25153393
• LogD (pH = 7.4): 1.978111
• Log P: 2.8634272
• 摩尔折射率: 90.0573 cm^3
• 极化性: 33.095764 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2