N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 567123
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: [nH]1c(c(c2c1ccc(c2)F)C)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1[nH]c2c(c1C)cc(cc2)F)CC
• InChI: InChI=1S/C20H25FN4/c1-4-25(5-2)20-15(7-6-10-23-20)12-22-13-19-14(3)17-11-16(21)8-9-18(17)24-19/h6-11,22,24H,4-5,12-13H2,1-3H3
• InChIKey: MOHFLDGGYJTSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-diethyl-3-({[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.81554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5453849
• LogD (pH = 7.4): 3.3182952
• Log P: 4.1293993
• 摩尔折射率: 102.2226 cm^3
• 极化性: 39.365814 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.42
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 4