3-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 440983
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12nc(oc1ncnc2N(CCC(c1ccccc1)O)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C16H18N4O2/c1-11-19-14-15(17-10-18-16(14)22-11)20(2)9-8-13(21)12-6-4-3-5-7-12/h3-7,10,13,21H,8-9H2,1-2H3
• InChIKey: KKVVYNPBBZQFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]-1-phenylpropan-1-ol
• 别名: 3-[methyl(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7432634
• LogD (pH = 7.4): 1.7434783
• Log P: 1.7434812
• 摩尔折射率: 83.9633 cm^3
• 极化性: 31.863998 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 1.81
• LOG S: -2.92
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5