1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 674763
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(ncc1CNC(=O)Nc1c(cc(C(=O)N3CCCC3)cc1)C)cccn2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N1CCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H22N6O2/c1-14-11-15(19(27)25-8-2-3-9-25)5-6-17(14)24-20(28)22-12-16-13-23-26-10-4-7-21-18(16)26/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H2,22,24,28)
• InChIKey: LJJJRFBIFMDNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.068832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7224791
• LogD (pH = 7.4): 1.7224967
• Log P: 1.7224979
• 摩尔折射率: 118.2766 cm^3
• 极化性: 39.25113 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.41
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4