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

• ChemBase编号: 352537
• 分子式: C16H13F2N3OS
• 平均质量: 333.3557264
• 单一同位素质量: 333.07473949
• SMILES: c12c(ncn(c1=O)Cc1cc(cc(c1)F)F)sc1c2CCNC1
• Canonical SMILES: Fc1cc(cc(c1)F)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H13F2N3OS/c17-10-3-9(4-11(18)5-10)7-21-8-20-15-14(16(21)22)12-1-2-19-6-13(12)23-15/h3-5,8,19H,1-2,6-7H2
• InChIKey: KFIBMMUFMVYNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-(3,5-difluorobenzyl)-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): 0.023587625
• LogD (pH = 7.4): 1.7500933
• Log P: 2.6354096
• 摩尔折射率: 85.4489 cm^3
• 极化性: 30.794584 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: 1.47
• LOG S: -2.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2