1-[4-(oxan-2-ylmethoxy)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 785840
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(ncc1CNC(=O)Nc1ccc(OCC3OCCCC3)cc1)cccn2
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O3/c26-20(22-12-15-13-23-25-10-3-9-21-19(15)25)24-16-5-7-17(8-6-16)28-14-18-4-1-2-11-27-18/h3,5-10,13,18H,1-2,4,11-12,14H2,(H2,22,24,26)
• InChIKey: ZXTIMHFIOQSGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.166307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2107544
• LogD (pH = 7.4): 2.2107728
• Log P: 2.210773
• 摩尔折射率: 116.1415 cm^3
• 极化性: 39.70486 Å^3
• 极化表面积: 89.78 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6