N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 755237
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12c(c(nc(n1)C)NCC1ON=C(C1)CC)c(no2)C
• Canonical SMILES: CCC1=NOC(C1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H17N5O2/c1-4-9-5-10(19-18-9)6-14-12-11-7(2)17-20-13(11)16-8(3)15-12/h10H,4-6H2,1-3H3,(H,14,15,16)
• InChIKey: MAIRQCBZOITTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.273884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0601091
• LogD (pH = 7.4): 2.0647037
• Log P: 2.0647626
• 摩尔折射率: 75.135 cm^3
• 极化性: 27.835691 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4