2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 620228
• 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)NCCNc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H24N6O2/c25-17(21-8-7-20-15-5-4-6-19-12-15)14-24-18(26)11-16(13-22-24)23-9-2-1-3-10-23/h4-6,11-13,20H,1-3,7-10,14H2,(H,21,25)
• InChIKey: ULQWXBSIWJCJJY-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-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.069229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87225205
• LogD (pH = 7.4): -0.60114646
• Log P: -0.5957641
• 摩尔折射率: 101.6232 cm^3
• 极化性: 37.121414 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7