2-methyl-5-{4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 441606
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2nc(nc(c2)CC(C)C)C)CC1)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)9-15-10-17(22-14(3)21-15)19(27)25-7-5-24(6-8-25)16-11-18(26)23(4)20-12-16/h10-13H,5-9H2,1-4H3
• InChIKey: HNBYOPZIOOEIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperazin-1-yl}pyridazin-3-one
• 别名: 5-{4-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.201334
• LogD (pH = 7.4): 1.2013934
• Log P: 1.2013941
• 摩尔折射率: 104.8283 cm^3
• 极化性: 38.41738 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4