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

• ChemBase编号: 816453
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(N2CCN(CC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)CC2)ncccn1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O3/c1-14-9-16(28-23-14)10-15-12-27-13-17(15)22-18(26)11-24-5-7-25(8-6-24)19-20-3-2-4-21-19/h2-4,9,15,17H,5-8,10-13H2,1H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: OEUSTLLSVHEJFL-WBVHZDCISA-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]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.248911
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.639104
• LogD (pH = 7.4): -0.21203528
• Log P: -0.20266654
• 摩尔折射率: 104.738 cm^3
• 极化性: 39.306946 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.78
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6