2-[4-(6-cyanopyridine-3-carbonyl)morpholin-3-yl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase编号: 778041
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C(CC(=O)NCc2n(ccn2)C(C)C)COCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCOCC1CC(=O)NCc1nccn1C(C)C
• InChI: InChI=1S/C20H24N6O3/c1-14(2)25-6-5-22-18(25)12-24-19(27)9-17-13-29-8-7-26(17)20(28)15-3-4-16(10-21)23-11-15/h3-6,11,14,17H,7-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: DYLDBQSCUIAXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-cyanopyridine-3-carbonyl)morpholin-3-yl]-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(6-cyanopyridine-3-carbonyl)morpholin-3-yl]-N-[(1-isopropylimidazol-2-yl)methyl]acetamide
• 别名: 2-{4-[(6-cyano-3-pyridinyl)carbonyl]-3-morpholinyl}-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.289318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5783729
• LogD (pH = 7.4): -0.071183674
• Log P: -0.055262964
• 摩尔折射率: 105.3286 cm^3
• 极化性: 40.079433 Å^3
• 极化表面积: 113.14 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: 6
• 质子供体: 1
• Log P: -1.67
• LOG S: -2.24
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 6