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

• ChemBase编号: 858354
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N4O3/c1-10-5-13(23-20-10)6-12-8-22-9-14(12)19-16(21)11-3-4-18-15(7-11)17-2/h3-5,7,12,14H,6,8-9H2,1-2H3,(H,17,18)(H,19,21)/t12-,14+/m1/s1
• InChIKey: XJAKFKWVCWPCBA-OCCSQVGLSA-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-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(methylamino)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.400181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02084396
• LogD (pH = 7.4): 0.11470813
• Log P: 0.116057195
• 摩尔折射率: 87.171 cm^3
• 极化性: 31.814177 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5