[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 555305
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C16H18FN5O/c1-22(8-11-6-18-16(10-23-2)19-7-11)9-15-20-13-4-3-12(17)5-14(13)21-15/h3-7H,8-10H2,1-2H3,(H,20,21)
• InChIKey: MWJAKSHREAPAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86756015
• LogD (pH = 7.4): 1.597543
• Log P: 1.6228155
• 摩尔折射率: 85.4093 cm^3
• 极化性: 33.519024 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.59
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6