[(5-fluoro-1H-indol-2-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 826381
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C16H17FN4O/c1-21(9-11-7-18-16(22-2)19-8-11)10-14-6-12-5-13(17)3-4-15(12)20-14/h3-8,20H,9-10H2,1-2H3
• InChIKey: MTVHSPWAKJIEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]methylamine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-[(2-methoxypyrimidin-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): 0.5078865
• LogD (pH = 7.4): 2.0995657
• Log P: 2.3981853
• 摩尔折射率: 83.4672 cm^3
• 极化性: 32.553402 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.55
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5