2-methyl-4-[5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 645205
• 分子式: C22H24N2OS2
• 平均质量: 396.56876
• 单一同位素质量: 396.1330054
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccncc1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H24N2OS2/c1-17-4-5-20(26-17)15-24(14-18-9-12-23-13-10-18)16-21-7-6-19(27-21)8-11-22(2,3)25/h4-7,9-10,12-13,25H,14-16H2,1-3H3
• InChIKey: JHJXAYBTIHEYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}-2-thienyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7557225
• LogD (pH = 7.4): 4.511657
• Log P: 5.1536255
• 摩尔折射率: 111.794 cm^3
• 极化性: 43.450256 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.54
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8