1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 555265
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(ncc1CNC(=O)Nc1cc(CN3C(C)CCCC3)ccc1)cccn2
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C21H26N6O/c1-16-6-2-3-10-26(16)15-17-7-4-8-19(12-17)25-21(28)23-13-18-14-24-27-11-5-9-22-20(18)27/h4-5,7-9,11-12,14,16H,2-3,6,10,13,15H2,1H3,(H2,23,25,28)
• InChIKey: NKRWDIMZBOLWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.467657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48857847
• LogD (pH = 7.4): 1.1036712
• Log P: 2.7136245
• 摩尔折射率: 121.9261 cm^3
• 极化性: 41.676094 Å^3
• 极化表面积: 74.56 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5