2-methyl-4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 364513
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N1(C(c2ncccc2)CCC1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCC1c1ccccn1)(O)C
• InChI: InChI=1S/C19H22N2OS/c1-19(2,22)11-10-15-8-9-16(23-15)14-21-13-5-7-18(21)17-6-3-4-12-20-17/h3-4,6,8-9,12,18,22H,5,7,13-14H2,1-2H3
• InChIKey: UNJNMBIHARPHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5943149
• LogD (pH = 7.4): 3.2245953
• Log P: 3.5696356
• 摩尔折射率: 91.9993 cm^3
• 极化性: 36.40211 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.5
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5