4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine

• ChemBase编号: 438458
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1c(N2CCC(c3c(cn[nH]3)CC)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C18H25FN6O/c1-2-13-11-21-23-16(13)14-3-5-25(6-4-14)18-20-12-15(19)17(22-18)24-7-9-26-10-8-24/h11-12,14H,2-10H2,1H3,(H,21,23)
• InChIKey: AKHRRBMYIQRJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine
• 别名: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine

理论计算性质

JChem

• Acid pKa: 15.499599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7241664
• LogD (pH = 7.4): 2.8370166
• Log P: 2.8386788
• 摩尔折射率: 101.1996 cm^3
• 极化性: 36.278378 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4