3-[3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 655273
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(cc(c2c1cccc2)CNCc1c(nc(cc1C)C)OC)CCC(=O)N
• Canonical SMILES: COc1nc(C)cc(c1CNCc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-15(2)24-21(27-3)18(14)12-23-11-16-13-25(9-8-20(22)26)19-7-5-4-6-17(16)19/h4-7,10,13,23H,8-9,11-12H2,1-3H3,(H2,22,26)
• InChIKey: PUOLZZPHCFKICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.530598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4237542
• LogD (pH = 7.4): 1.2631457
• Log P: 2.3504646
• 摩尔折射率: 106.7605 cm^3
• 极化性: 42.22686 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 8