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

• ChemBase编号: 752097
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nocc1)C(N(Cc1cnc(nc1)c1ncccc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H17N5O/c1-12(14-6-8-22-20-14)21(2)11-13-9-18-16(19-10-13)15-5-3-4-7-17-15/h3-10,12H,11H2,1-2H3
• InChIKey: CENBCEOUXWWIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: (1-isoxazol-3-ylethyl)methyl[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6534195
• LogD (pH = 7.4): 2.3344696
• Log P: 2.3560436
• 摩尔折射率: 94.1735 cm^3
• 极化性: 32.388134 Å^3
• 极化表面积: 67.94 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: 1.07
• LOG S: -1.26
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5