N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 536423
• 分子式: C15H13FN8
• 平均质量: 324.3157232
• 单一同位素质量: 324.12472068
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C15H13FN8/c1-24-14(19-8-20-24)11-4-5-17-15(23-11)18-7-13-21-10-3-2-9(16)6-12(10)22-13/h2-6,8H,7H2,1H3,(H,21,22)(H,17,18,23)
• InChIKey: NWCJMEYHBKBZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinamine

理论计算性质

JChem

• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.543804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4511436
• LogD (pH = 7.4): 1.5779282
• Log P: 1.5798603
• 摩尔折射率: 108.7357 cm^3
• 极化性: 33.064342 Å^3

Provided by Chembridge

• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.93