[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 587202
• 分子式: C22H21N3S
• 平均质量: 359.48724
• 单一同位素质量: 359.14561869
• SMILES: n1c2c(ccc1CN(Cc1sc(cc1)C)Cc1ccncc1)cccc2
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccc2c(n1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H21N3S/c1-17-6-9-21(26-17)16-25(14-18-10-12-23-13-11-18)15-20-8-7-19-4-2-3-5-22(19)24-20/h2-13H,14-16H2,1H3
• InChIKey: QZXIXFXTHWMEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)(quinolin-2-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-(quinolin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3383925
• LogD (pH = 7.4): 4.7677474
• Log P: 4.943785
• 摩尔折射率: 107.0143 cm^3
• 极化性: 42.7577 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: 3.95
• LOG S: -2.88
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6