4-cyclopentyl-N-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 659864
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(cc(no1)CNc1nc(C2CCCC2)ccn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1onc(c1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H19FN4O/c20-15-7-5-14(6-8-15)18-11-16(24-25-18)12-22-19-21-10-9-17(23-19)13-3-1-2-4-13/h5-11,13H,1-4,12H2,(H,21,22,23)
• InChIKey: JWRZPLDJECYWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-{[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-{[5-(4-fluorophenyl)isoxazol-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.990167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8696744
• LogD (pH = 7.4): 3.8818643
• Log P: 3.8820221
• 摩尔折射率: 94.8173 cm^3
• 极化性: 36.098064 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 3.65
• LOG S: -4.79
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5