N2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 590306
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(c(nc(n1)C)NCCNc1c(cncc1)C)c(no2)C
• Canonical SMILES: Cc1nc(NCCNc2ccncc2C)c2c(n1)onc2C
• InChI: InChI=1S/C15H18N6O/c1-9-8-16-5-4-12(9)17-6-7-18-14-13-10(2)21-22-15(13)20-11(3)19-14/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19,20)
• InChIKey: KJPFZHWLMCYXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: (3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl){2-[(3-methylpyridin-4-yl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 17.21663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4556634
• LogD (pH = 7.4): 0.5118351
• Log P: 1.4682233
• 摩尔折射率: 87.3349 cm^3
• 极化性: 31.34218 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5