[(2-cyclohexylpyrimidin-5-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 529731
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)C1CCCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-26(15-18-11-20(25-27-18)19-9-5-6-10-22-19)14-16-12-23-21(24-13-16)17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3
• InChIKey: CKUZPFMTBGIJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2654827
• LogD (pH = 7.4): 3.593718
• Log P: 3.7247074
• 摩尔折射率: 105.259 cm^3
• 极化性: 41.47851 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.35
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6