3-{[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}propane-1,2-diol

• ChemBase编号: 610002
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(c(ccs1)C)CN(CC(O)CO)Cc1ncccc1
• Canonical SMILES: OCC(CN(Cc1sccc1C)Cc1ccccn1)O
• InChI: InChI=1S/C15H20N2O2S/c1-12-5-7-20-15(12)10-17(9-14(19)11-18)8-13-4-2-3-6-16-13/h2-7,14,18-19H,8-11H2,1H3
• InChIKey: DKLGIMHIKALYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}propane-1,2-diol
• IUPAC传统名: 3-{[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}propane-1,2-diol
• 别名: 3-[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.996467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.012902262
• LogD (pH = 7.4): 1.4264975
• Log P: 1.608781
• 摩尔折射率: 80.7201 cm^3
• 极化性: 31.40435 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 1.63
• LOG S: -0.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7