2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[4-(pyridin-2-yl)butyl]acetamide

• ChemBase编号: 398442
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCCCc1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-21(2)15-11-17(24)22(20-12-15)13-16(23)19-10-6-4-8-14-7-3-5-9-18-14/h3,5,7,9,11-12H,4,6,8,10,13H2,1-2H3,(H,19,23)
• InChIKey: FBQFTYWEBJPEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[4-(pyridin-2-yl)butyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[4-(pyridin-2-yl)butyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[4-(2-pyridinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.19735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2770549
• LogD (pH = 7.4): 0.049041476
• Log P: 0.05555836
• 摩尔折射率: 93.3442 cm^3
• 极化性: 34.778793 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8