5-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 478407
• 分子式: C18H12FN5OS
• 平均质量: 365.3841832
• 单一同位素质量: 365.07465925
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)sc1c2ccc(n1)C
• InChI: InChI=1S/C18H12FN5OS/c1-9-2-4-11-15-16(26-17(11)21-9)18(25)24(8-20-15)7-14-22-12-5-3-10(19)6-13(12)23-14/h2-6,8H,7H2,1H3,(H,22,23)
• InChIKey: NOOYVLYEUDMTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-7-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.5350895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8656764
• LogD (pH = 7.4): 2.4466727
• Log P: 2.4646416
• 摩尔折射率: 96.374 cm^3
• 极化性: 36.800953 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.9
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2