2-amino-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyridine-4-carboxamide

• ChemBase编号: 379186
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-4-12(22-19-9)5-11-7-21-8-13(11)18-15(20)10-2-3-17-14(16)6-10/h2-4,6,11,13H,5,7-8H2,1H3,(H2,16,17)(H,18,20)/t11-,13+/m1/s1
• InChIKey: XBPVMKZSJIKMQI-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4171295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31508654
• LogD (pH = 7.4): -0.18756309
• Log P: -0.18564689
• 摩尔折射率: 81.6776 cm^3
• 极化性: 29.984924 Å^3
• 极化表面积: 103.27 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: 2
• Log P: 0.0
• LOG S: -2.71
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 4