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

• ChemBase编号: 480260
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)SC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H26N6O2S/c1-30-19-6-4-3-5-18(19)21(29)26-20-7-10-25-28(20)17-8-11-27(12-9-17)15-16-13-23-22(31-2)24-14-16/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,26,29)
• InChIKey: KPLUGNIXXKGUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.19

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.291688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8400461
• LogD (pH = 7.4): 2.3399138
• Log P: 2.5593824
• 摩尔折射率: 135.6443 cm^3
• 极化性: 46.758926 Å^3
• 极化表面积: 85.17 Å^2