1-(2-methylphenyl)-3-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 824787
• 分子式: C22H27N7OS
• 平均质量: 437.56108
• 单一同位素质量: 437.19977952
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)SC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H27N7OS/c1-16-5-3-4-6-19(16)26-21(30)27-20-7-10-25-29(20)18-8-11-28(12-9-18)15-17-13-23-22(31-2)24-14-17/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H2,26,27,30)
• InChIKey: LPOVYDDUKUOYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5671005
• LogD (pH = 7.4): 3.065509
• Log P: 3.2839997
• 摩尔折射率: 138.6836 cm^3
• 极化性: 47.14809 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -6.31
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5