[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 456248
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c1-12-15(13(2)23-19-12)11-20(3)10-14-8-17-16(18-9-14)21-4-6-22-7-5-21/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: VEIDDNOPKUEVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4662976
• LogD (pH = 7.4): 0.8517948
• Log P: 0.97941166
• 摩尔折射率: 90.5099 cm^3
• 极化性: 33.180485 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.31
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5