5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 525535
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1N(c2ccccc2)CCCC1C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CC1CCCN(N1C(=O)Cn1ncc(cc1=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-15-8-7-11-23(16-9-5-4-6-10-16)24(15)19(26)14-22-18(25)12-17(13-20-22)21(2)3/h4-6,9-10,12-13,15H,7-8,11,14H2,1-3H3
• InChIKey: OYPLDXSKUUNREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyltetrahydro-1(2H)-pyridazinyl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.7246275
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4679939
• LogD (pH = 7.4): 1.4685279
• Log P: 1.468535
• 摩尔折射率: 112.801 cm^3
• 极化性: 37.995125 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4