N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine

• ChemBase编号: 594111
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](Nc2ncncc2)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ccncn1
• InChI: InChI=1S/C13H16N4O2/c1-9-4-11(19-17-9)5-10-6-18-7-12(10)16-13-2-3-14-8-15-13/h2-4,8,10,12H,5-7H2,1H3,(H,14,15,16)/t10-,12+/m1/s1
• InChIKey: RMRFQNDFJGBLEV-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.826275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11909188
• LogD (pH = 7.4): 0.332299
• Log P: 0.3359029
• 摩尔折射率: 72.0171 cm^3
• 极化性: 26.154907 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.52
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4