N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide

• ChemBase编号: 173260
• 分子式: C19H23N3O7
• 平均质量: 405.40182
• 单一同位素质量: 405.15360009
• SMILES: c1(ccc(cc1)Oc1ccnc(c1)C(=O)NC)N[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
• Canonical SMILES: OC[C@@H]1O[C@@H](Nc2ccc(cc2)Oc2ccnc(c2)C(=O)NC)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H23N3O7/c1-20-18(27)13-8-12(6-7-21-13)28-11-4-2-10(3-5-11)22-19-17(26)16(25)15(24)14(9-23)29-19/h2-8,14-17,19,22-26H,9H2,1H3,(H,20,27)/t14-,15-,16+,17-,19-/m1/s1
• InChIKey: MYVFDCVZTFEYRH-OGJJZOIMSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-4-(4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenoxy)pyridine-2-carboxamide
• 别名: 1-[4-[[2-[(Methylamino)carbonyl]-4-pyridinyl]oxy]phenyl]amino-1-deoxy-β-D-glucopyranose

登记号

• PubChem SID: 164229170
• PubChem CID: 71750179

理论计算性质

• Acid pKa: 12.290709
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.2253014
• LogD (pH = 7.4): -1.225164
• Log P: -1.2251568
• 摩尔折射率: 101.6009 cm^3
• 极化性: 39.213875 Å^3
• 极化表面积: 153.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid