2-cyclohexyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 454333
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C2N(Cc3cnc(nc3)C3CCCCC3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-14-19(15(2)25-23-14)18-9-6-10-24(18)13-16-11-21-20(22-12-16)17-7-4-3-5-8-17/h11-12,17-18H,3-10,13H2,1-2H3
• InChIKey: YMUFGLIXDDDWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-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): 1.3994149
• LogD (pH = 7.4): 3.0609064
• Log P: 3.444703
• 摩尔折射率: 100.0986 cm^3
• 极化性: 37.88119 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.55
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4