N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 855707
• 分子式: C18H16FN5O2S
• 平均质量: 385.4153432
• 单一同位素质量: 385.100874
• SMILES: c12c(sc(c1C)C(=O)N(Cc1nc3c([nH]1)cc(cc3)F)C)ncn(c2=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C18H16FN5O2S/c1-9-14-16(20-8-24(3)17(14)25)27-15(9)18(26)23(2)7-13-21-11-5-4-10(19)6-12(11)22-13/h4-6,8H,7H2,1-3H3,(H,21,22)
• InChIKey: JTSSMPUVUPZCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9155589
• LogD (pH = 7.4): 2.0629463
• Log P: 2.0653088
• 摩尔折射率: 100.8254 cm^3
• 极化性: 37.441418 Å^3
• 极化表面积: 81.66 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: 1.34
• LOG S: -3.16
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3