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

• ChemBase编号: 381290
• 分子式: C24H26N2OS
• 平均质量: 390.54104
• 单一同位素质量: 390.17658446
• SMILES: c1(c(ccs1)C)CN(Cc1ncccc1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccn1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H26N2OS/c1-19-12-15-28-23(19)18-26(17-22-6-4-5-14-25-22)16-21-9-7-20(8-10-21)11-13-24(2,3)27/h4-10,12,14-15,27H,16-18H2,1-3H3
• InChIKey: CPJYJSPUENNVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2896833
• LogD (pH = 7.4): 4.8170643
• Log P: 5.057337
• 摩尔折射率: 114.5827 cm^3
• 极化性: 44.806484 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: 3.53
• LOG S: -2.75
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8