N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide

• ChemBase编号: 622349
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)SC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N6OS/c1-30-22-23-14-18(15-24-22)16-27-11-8-19(9-12-27)28-20(7-10-25-28)26-21(29)13-17-5-3-2-4-6-17/h2-7,10,14-15,19H,8-9,11-13,16H2,1H3,(H,26,29)
• InChIKey: UAQRDZRKWNDPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide
• IUPAC传统名: N-[2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-phenylacetamide
• 别名: N-[1-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-phenylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.85

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.409967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9769499
• LogD (pH = 7.4): 2.4773679
• Log P: 2.6972191
• 摩尔折射率: 133.2325 cm^3
• 极化性: 46.09685 Å^3
• 极化表面积: 75.94 Å^2