N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 337665
• 分子式: C18H14FN5O2S
• 平均质量: 383.3994632
• 单一同位素质量: 383.08522393
• SMILES: n1c(c(C(=O)NCCc2nc3c([nH]2)cc(cc3)F)cnc1c1sccc1)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H14FN5O2S/c19-10-3-4-12-13(8-10)23-15(22-12)5-6-20-17(25)11-9-21-16(24-18(11)26)14-2-1-7-27-14/h1-4,7-9H,5-6H2,(H,20,25)(H,22,23)(H,21,24,26)
• InChIKey: LOWKMRWTAZTFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.602239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3363705
• LogD (pH = 7.4): 3.5992384
• Log P: 3.6043391
• 摩尔折射率: 109.0587 cm^3
• 极化性: 38.219418 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5