1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 850411
• 分子式: C26H34N6OS
• 平均质量: 478.65276
• 单一同位素质量: 478.25148074
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)CSc2ncccn2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CSc1ncccn1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C26H34N6OS/c1-20-23(18-31(3)29-20)17-30(2)24(16-21-8-5-4-6-9-21)22-10-14-32(15-11-22)25(33)19-34-26-27-12-7-13-28-26/h4-9,12-13,18,22,24H,10-11,14-17,19H2,1-3H3
• InChIKey: JPFKIHSBDBEFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• Acid pKa: 18.73336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34869725
• LogD (pH = 7.4): 1.0141426
• Log P: 3.0078092
• 摩尔折射率: 150.6894 cm^3
• 极化性: 53.320854 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9