2-cyclohexyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 709439
• 分子式: C20H24FN3
• 平均质量: 325.4230632
• 单一同位素质量: 325.195426
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H24FN3/c21-18-8-6-16(7-9-18)19-10-11-24(19)14-15-12-22-20(23-13-15)17-4-2-1-3-5-17/h6-9,12-13,17,19H,1-5,10-11,14H2
• InChIKey: JTKKEJFZZGYFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1516967
• LogD (pH = 7.4): 4.229992
• Log P: 4.29567
• 摩尔折射率: 94.4872 cm^3
• 极化性: 36.18173 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.93
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4