[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 763718
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(ncc(cn1)CN(Cc1noc(c1)C1CC1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O2/c1-21(12-15-8-16(24-20-15)14-2-3-14)11-13-9-18-17(19-10-13)22-4-6-23-7-5-22/h8-10,14H,2-7,11-12H2,1H3
• InChIKey: LIAJOKYRADBNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-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): 0.7230449
• LogD (pH = 7.4): 1.3357552
• Log P: 1.3532827
• 摩尔折射率: 92.5896 cm^3
• 极化性: 34.373375 Å^3
• 极化表面积: 67.52 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: 1.07
• LOG S: -1.51
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6