(3S,4S)-4-ethoxy-1-ethyl-N-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-amine

• ChemBase编号: 511440
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12nc(oc1ncnc2N[C@@H]1[C@H](CN(C1)CC)OCC)C
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1ncnc2c1nc(o2)C)CC
• InChI: InChI=1S/C14H21N5O2/c1-4-19-6-10(11(7-19)20-5-2)18-13-12-14(16-8-15-13)21-9(3)17-12/h8,10-11H,4-7H2,1-3H3,(H,15,16,18)/t10-,11-/m0/s1
• InChIKey: XFQBZWMYXKNARD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-ethoxy-1-ethyl-N-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-4-ethoxy-1-ethyl-N-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}pyrrolidin-3-amine
• 别名: N-[(3S*,4S*)-4-ethoxy-1-ethylpyrrolidin-3-yl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.11899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1041865
• LogD (pH = 7.4): -0.33110014
• Log P: 0.5874116
• 摩尔折射率: 80.2192 cm^3
• 极化性: 30.530106 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.95
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5