N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 563847
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(onc2C)ncnc1NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C14H21N5O2/c1-10-11-12(16-9-17-13(11)21-18-10)15-8-14(19(2)3)4-6-20-7-5-14/h9H,4-8H2,1-3H3,(H,15,16,17)
• InChIKey: PGGPAFZMWQCPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.62139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4252508
• LogD (pH = 7.4): -2.000775
• Log P: -0.09717405
• 摩尔折射率: 81.9276 cm^3
• 极化性: 30.532028 Å^3
• 极化表面积: 76.31 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: 0.4
• LOG S: -1.2
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 4