methyl[(1-methyl-1H-indol-5-yl)methyl][1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 532669
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1(c2c(cc1)cc(CN(C(c1ncncc1)C)C)cc2)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C17H20N4/c1-13(16-6-8-18-12-19-16)21(3)11-14-4-5-17-15(10-14)7-9-20(17)2/h4-10,12-13H,11H2,1-3H3
• InChIKey: LVLUSHZVBOPQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-5-yl)methyl][1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl[(1-methylindol-5-yl)methyl][1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9840607
• LogD (pH = 7.4): 2.4749415
• Log P: 2.6882796
• 摩尔折射率: 85.8325 cm^3
• 极化性: 34.049126 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.91
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4