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

• ChemBase编号: 494913
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12c(c(nc(n1)C)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c(no2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H19N5O3/c1-8-4-12(23-20-8)5-11-6-22-7-13(11)19-15-14-9(2)21-24-16(14)18-10(3)17-15/h4,11,13H,5-7H2,1-3H3,(H,17,18,19)/t11-,13+/m1/s1
• InChIKey: OMTNWURGZGAPSH-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.639951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1443386
• LogD (pH = 7.4): 1.1445472
• Log P: 1.1445498
• 摩尔折射率: 88.9553 cm^3
• 极化性: 32.564426 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.59
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4