[(5-ethylpyridin-2-yl)methyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine

• ChemBase编号: 600620
• 分子式: C19H23N3
• 平均质量: 293.40602
• 单一同位素质量: 293.18919775
• SMILES: n1(c2c(cc1)ccc(c2)CN(Cc1ncc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C19H23N3/c1-4-15-6-8-18(20-12-15)14-21(2)13-16-5-7-17-9-10-22(3)19(17)11-16/h5-12H,4,13-14H2,1-3H3
• InChIKey: KVQONOGIRDCOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)[(1-methylindol-6-yl)methyl]amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9050962
• LogD (pH = 7.4): 3.490091
• Log P: 3.7833433
• 摩尔折射率: 92.1596 cm^3
• 极化性: 36.75412 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.67
• LOG S: -2.17
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5