5-(dimethylamino)-2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 600888
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-9-16(10-15(2)21-14)23-5-7-24(8-6-23)19(27)13-25-18(26)11-17(12-20-25)22(3)4/h9-12H,5-8,13H2,1-4H3
• InChIKey: BXIWRGLPNQTZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.590944
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4073768
• LogD (pH = 7.4): -2.1080468
• Log P: -0.49597305
• 摩尔折射率: 105.8267 cm^3
• 极化性: 38.802685 Å^3
• 极化表面积: 72.35 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4