4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine

• ChemBase编号: 774012
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C21H22FN5O/c22-16-3-5-18(6-4-16)27-13-15(12-24-27)19-7-10-23-20(26-19)25-17-11-21(28-14-17)8-1-2-9-21/h3-7,10,12-13,17H,1-2,8-9,11,14H2,(H,23,25,26)
• InChIKey: LNIUDDCENOILFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidin-2-amine
• 别名: 4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-1-oxaspiro[4.4]non-3-yl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.051645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.640557
• LogD (pH = 7.4): 3.642567
• Log P: 3.6425927
• 摩尔折射率: 106.1173 cm^3
• 极化性: 41.326447 Å^3
• 极化表面积: 64.86 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: 4.21
• LOG S: -5.57
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4