1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 580955
• 分子式: C21H23N5OS2
• 平均质量: 425.57022
• 单一同位素质量: 425.13440238
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H23N5OS2/c1-28-21-22-10-15(11-23-21)12-26-7-5-16(6-8-26)20(27)25-18-4-2-3-17(9-18)19-13-29-14-24-19/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,25,27)
• InChIKey: GUDCJDDWCVHWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6916676
• LogD (pH = 7.4): 3.2402096
• Log P: 3.4974165
• 摩尔折射率: 120.6017 cm^3
• 极化性: 46.652206 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.38
• LOG S: -5.29
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5