2-methyl-4-(5-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 621619
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(N2CCN(Cc3sc(C#CC(O)(C)C)cc3)CCC2)ncccn1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCN(CC1)c1ncccn1)(O)C
• InChI: InChI=1S/C19H24N4OS/c1-19(2,24)8-7-16-5-6-17(25-16)15-22-11-4-12-23(14-13-22)18-20-9-3-10-21-18/h3,5-6,9-10,24H,4,11-15H2,1-2H3
• InChIKey: YGNYDQKVMPTQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-2-thienyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37301183
• LogD (pH = 7.4): 2.1442285
• Log P: 2.9170845
• 摩尔折射率: 100.8038 cm^3
• 极化性: 38.49857 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5