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

• ChemBase编号: 659396
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H21N3OS/c1-15-8-10-24-18(15)14-22(13-17-5-3-4-9-20-17)12-16-6-7-19(23-2)21-11-16/h3-11H,12-14H2,1-2H3
• InChIKey: CMATXJYTNXRMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5884163
• LogD (pH = 7.4): 3.7824302
• Log P: 3.8728049
• 摩尔折射率: 97.6977 cm^3
• 极化性: 37.692806 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.21
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7