N-[(5-methylpyrazin-2-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 627033
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H22N6O2/c1-13-8-19-14(9-18-13)10-20-16(24)12-23-17(25)7-15(11-21-23)22-5-3-2-4-6-22/h7-9,11H,2-6,10,12H2,1H3,(H,20,24)
• InChIKey: CWKNLOVJDNTNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1506356
• LogD (pH = 7.4): -1.1506212
• Log P: -1.1506203
• 摩尔折射率: 93.8654 cm^3
• 极化性: 35.023224 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.1
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5