[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 497142
• 分子式: C22H21N3S
• 平均质量: 359.48724
• 单一同位素质量: 359.14561869
• SMILES: c1(c(ccs1)C)CN(Cc1cc2c(nc1)cccc2)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1cnc2c(c1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C22H21N3S/c1-17-9-11-26-22(17)16-25(15-20-7-4-5-10-23-20)14-18-12-19-6-2-3-8-21(19)24-13-18/h2-13H,14-16H2,1H3
• InChIKey: ZXZJMIJLFMIJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-(pyridin-2-ylmethyl)-N-(quinolin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2615607
• LogD (pH = 7.4): 4.6533318
• Log P: 4.8113456
• 摩尔折射率: 106.9992 cm^3
• 极化性: 42.754345 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.84
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6