N-[1-(6-methylpyridin-2-yl)propan-2-yl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 688104
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-14-4-3-5-16(21-14)10-15(2)22-18(25)13-24-19(26)11-17(12-20-24)23-6-8-27-9-7-23/h3-5,11-12,15H,6-10,13H2,1-2H3,(H,22,25)
• InChIKey: MIPXGYRLRAXSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53457564
• LogD (pH = 7.4): -0.35116565
• Log P: -0.34822676
• 摩尔折射率: 102.073 cm^3
• 极化性: 38.44524 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -0.84
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6