3-[5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 609507
• 分子式: C20H20N2OS2
• 平均质量: 368.5156
• 单一同位素质量: 368.10170527
• SMILES: c1(c(ccs1)C)CN(Cc1scc(C#CCO)c1)Cc1ncccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H20N2OS2/c1-16-7-10-24-20(16)14-22(12-18-6-2-3-8-21-18)13-19-11-17(15-25-19)5-4-9-23/h2-3,6-8,10-11,15,23H,9,12-14H2,1H3
• InChIKey: MJSMJYJNRCKXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5867124
• LogD (pH = 7.4): 4.066616
• Log P: 4.2730665
• 摩尔折射率: 102.4156 cm^3
• 极化性: 39.75493 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -1.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8