2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 600299
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H24N4O3/c1-17(2)12-8-14(20)19(16-9-12)11-15(21)18(3)10-13-6-4-5-7-22-13/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: ZNCVXYINOWTLMP-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-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.623579
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41612333
• LogD (pH = 7.4): -0.41612306
• Log P: -0.41612306
• 摩尔折射率: 85.1077 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5