5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 658072
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H24FN5O/c1-26(13-17-8-15-7-16(21)4-5-19(15)25-17)12-14-9-22-20(23-10-14)24-11-18-3-2-6-27-18/h4-5,7-10,18,25H,2-3,6,11-13H2,1H3,(H,22,23,24)
• InChIKey: KNDLMQIOJGRADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.596275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41448072
• LogD (pH = 7.4): 2.06862
• Log P: 2.4472237
• 摩尔折射率: 105.4525 cm^3
• 极化性: 40.338745 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.52
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7