3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 849329
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCC1CCCN(C1)c1ncccn1)C)C
• InChI: InChI=1S/C17H25N7O2/c1-12-14(15(26-3)22-23(12)2)21-17(25)20-10-13-6-4-9-24(11-13)16-18-7-5-8-19-16/h5,7-8,13H,4,6,9-11H2,1-3H3,(H2,20,21,25)
• InChIKey: UAMXYVOTXLPECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.412811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.338405
• LogD (pH = 7.4): 1.3402251
• Log P: 1.3406538
• 摩尔折射率: 112.6033 cm^3
• 极化性: 36.67745 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5