methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(8-methylquinolin-5-yl)methyl]amine

• ChemBase编号: 428923
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1c(cc([nH]1)C)CN(Cc1c2c(nccc2)c(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(c2c1cccn2)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H20N4/c1-12-6-7-14(16-5-4-8-18-17(12)16)10-21(3)11-15-9-13(2)19-20-15/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: BSHMBHMMUDKLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(8-methylquinolin-5-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl][(8-methylquinolin-5-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[(8-methylquinolin-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82633436
• LogD (pH = 7.4): 2.4953291
• Log P: 2.8954089
• 摩尔折射率: 86.4907 cm^3
• 极化性: 33.98182 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.73
• LOG S: -2.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4