2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 531394
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)C2CCCCC2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C1CN(C1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C19H27N5/c1-14-8-15(2)24(22-14)18-12-23(13-18)11-16-9-20-19(21-10-16)17-6-4-3-5-7-17/h8-10,17-18H,3-7,11-13H2,1-2H3
• InChIKey: YRPBBBOXIMOGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.289284
• LogD (pH = 7.4): 2.8305845
• Log P: 2.8445103
• 摩尔折射率: 107.5264 cm^3
• 极化性: 36.788403 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.24
• LOG S: -2.48
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4