(2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 860696
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(cscc1)CN(Cc1cnc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cn1)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C16H23N3OS/c1-18(2)7-8-19(12-15-6-9-21-13-15)11-14-4-5-16(20-3)17-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3
• InChIKey: UYBXBNJVJVTVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(6-methoxypyridin-3-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6317313
• LogD (pH = 7.4): 0.92400235
• Log P: 2.657316
• 摩尔折射率: 88.958 cm^3
• 极化性: 34.29017 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8