2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide

• ChemBase编号: 588504
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)Cn1ncc(cc1=O)N(C)C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(10-15-8-6-7-9-17(15)26-5)22(4)19(25)13-23-18(24)11-16(12-20-23)21(2)3/h6-9,11-12,14H,10,13H2,1-5H3
• InChIKey: RYFQMNAKXLYZKI-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-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.615443
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99275714
• LogD (pH = 7.4): 0.9927573
• Log P: 0.9927573
• 摩尔折射率: 102.5016 cm^3
• 极化性: 38.265198 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7