6-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 573860
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-17-16(21)13-5-6-15(18-11-13)20-9-10-22-14(12-20)7-8-19(2)3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,17,21)
• InChIKey: RPKRPULAUDNANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-N-ethylpyridine-3-carboxamide
• 别名: 6-{2-[2-(dimethylamino)ethyl]-4-morpholinyl}-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.61066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.636968
• LogD (pH = 7.4): -1.2156456
• Log P: 0.80907
• 摩尔折射率: 88.9961 cm^3
• 极化性: 33.313114 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6