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

• ChemBase编号: 481686
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(s1)C#CC(O)(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H24N2OS/c1-4-12-21(14-16-6-5-11-20-13-16)15-18-8-7-17(23-18)9-10-19(2,3)22/h5-8,11,13,22H,4,12,14-15H2,1-3H3
• InChIKey: YIXFETPNGDXEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0080558
• LogD (pH = 7.4): 2.7786632
• Log P: 3.7497404
• 摩尔折射率: 94.5078 cm^3
• 极化性: 37.132854 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: -1.4
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8