1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 830556
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CSc1ncccn1
• InChI: InChI=1S/C20H22N6OS/c27-18(15-28-20-23-7-3-8-24-20)25-10-2-5-17(14-25)19-22-9-11-26(19)13-16-4-1-6-21-12-16/h1,3-4,6-9,11-12,17H,2,5,10,13-15H2
• InChIKey: IEKIESNEUOSFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-[(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.726353
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50959235
• LogD (pH = 7.4): 1.2952474
• Log P: 1.3244786
• 摩尔折射率: 109.6651 cm^3
• 极化性: 41.8587 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.75
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6