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

• ChemBase编号: 655806
• 分子式: C16H14FN3OS
• 平均质量: 315.3652632
• 单一同位素质量: 315.0841613
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCNC1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H14FN3OS/c17-11-3-1-2-10(6-11)8-20-9-19-15-14(16(20)21)12-4-5-18-7-13(12)22-15/h1-3,6,9,18H,4-5,7-8H2
• InChIKey: RBGQZUZDCNFDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)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-fluorophenyl)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-fluorobenzyl)-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): -0.11913703
• LogD (pH = 7.4): 1.6073909
• Log P: 2.4927075
• 摩尔折射率: 85.2325 cm^3
• 极化性: 31.038282 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: 1.68
• LOG S: -2.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2