3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 446426
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(n(C2CN(c3ncccn3)CCC2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19N5OS/c25-11-2-4-15-12-17(26-14-15)18-20-8-10-24(18)16-5-1-9-23(13-16)19-21-6-3-7-22-19/h3,6-8,10,12,14,16,25H,1,5,9,11,13H2
• InChIKey: VFEWGNVQTHSGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-imidazol-2-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0885725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.474013
• LogD (pH = 7.4): 2.713107
• Log P: 2.7174692
• 摩尔折射率: 110.6879 cm^3
• 极化性: 38.460823 Å^3
• 极化表面积: 67.07 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: 2.4
• LOG S: -3.91
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5