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

• ChemBase编号: 735959
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H24N6O2/c1-14(9-15-11-19-5-6-20-15)22-17(25)13-24-18(26)10-16(12-21-24)23-7-3-2-4-8-23/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,25)
• InChIKey: AEFLJDOAPRSONC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.778647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62840724
• LogD (pH = 7.4): -0.6284028
• Log P: -0.62840277
• 摩尔折射率: 98.3921 cm^3
• 极化性: 36.93208 Å^3
• 极化表面积: 90.79 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: -1.18
• LOG S: -2.1
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6