N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 334634
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-15(2)22(4)19(25)14-23-18(24)12-17(13-20-23)21(3)11-10-16-8-6-5-7-9-16/h5-9,12-13,15H,10-11,14H2,1-4H3
• InChIKey: SIMDQZDLYMAGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.621314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5072361
• LogD (pH = 7.4): 1.5072365
• Log P: 1.5072366
• 摩尔折射率: 100.787 cm^3
• 极化性: 37.50229 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7