N3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine

• ChemBase编号: 783181
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(onc2C)ncnc1NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H18N6O/c1-10-4-5-12(18-8-10)16-6-3-7-17-14-13-11(2)21-22-15(13)20-9-19-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H,17,19,20)
• InChIKey: ZQTFEHIFKTZSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• IUPAC传统名: N3-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• 别名: (3-methylisoxazolo[5,4-d]pyrimidin-4-yl){3-[(5-methylpyridin-2-yl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 17.674559
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8212447E-4
• LogD (pH = 7.4): 1.0768176
• Log P: 1.2238919
• 摩尔折射率: 87.8894 cm^3
• 极化性: 31.422977 Å^3
• 极化表面积: 88.76 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6