N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 721365
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cn1ncc(cc1=O)N1CCOCC1)C
• InChI: InChI=1S/C19H25N5O4/c1-13-8-14(2)22-19(27-3)16(13)11-20-17(25)12-24-18(26)9-15(10-21-24)23-4-6-28-7-5-23/h8-10H,4-7,11-12H2,1-3H3,(H,20,25)
• InChIKey: MUVANWVUVXVPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.838504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15961018
• LogD (pH = 7.4): -0.13342331
• Log P: -0.13307877
• 摩尔折射率: 105.2949 cm^3
• 极化性: 39.081547 Å^3
• 极化表面积: 96.36 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: -0.37
• LOG S: -3.02
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6