N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 761628
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-14-12-7-10(3-4-15-12)13(18)16-8-11-9-17(5-6-21-11)22(2,19)20/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: HOQJNNFVAIPPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.303056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6175911
• LogD (pH = 7.4): -1.5224009
• Log P: -1.5210303
• 摩尔折射率: 83.0195 cm^3
• 极化性: 31.698908 Å^3
• 极化表面积: 100.63 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: -0.44
• LOG S: -2.53
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4