[(2,3-dimethyl-1H-indol-5-yl)methyl][1-(pyridin-3-yl)propan-2-yl]amine

• ChemBase编号: 425609
• 分子式: C19H23N3
• 平均质量: 293.40602
• 单一同位素质量: 293.18919775
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(Cc1cnccc1)C)C)C
• Canonical SMILES: CC(Cc1cccnc1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H23N3/c1-13(9-16-5-4-8-20-11-16)21-12-17-6-7-19-18(10-17)14(2)15(3)22-19/h4-8,10-11,13,21-22H,9,12H2,1-3H3
• InChIKey: AVMKMXYQDMMCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-5-yl)methyl][1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-5-yl)methyl][1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 17.550924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.34335345
• LogD (pH = 7.4): 1.1971402
• Log P: 3.5553763
• 摩尔折射率: 92.2129 cm^3
• 极化性: 36.675785 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.87
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5