[(5-fluoro-1H-indol-2-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 386450
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H19FN4O/c1-22(9-12-7-19-17(11-23-2)20-8-12)10-15-6-13-5-14(18)3-4-16(13)21-15/h3-8,21H,9-11H2,1-2H3
• InChIKey: MEOIDDMXJUKZJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.73344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28586823
• LogD (pH = 7.4): 1.8530434
• Log P: 2.1247718
• 摩尔折射率: 88.1358 cm^3
• 极化性: 34.399097 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6