2-methyl-5-(4-{[(6-methylpyridazin-3-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 418454
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nnc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(nn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O/c1-12-3-4-15(20-19-12)17-10-13-5-7-22(8-6-13)14-9-16(23)21(2)18-11-14/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,17,20)
• InChIKey: QXBGUCKVYTXEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(6-methylpyridazin-3-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[(6-methylpyridazin-3-yl)amino]methyl}piperidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(6-methyl-3-pyridazinyl)amino]methyl}-1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 19.8256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16366072
• LogD (pH = 7.4): -0.12652159
• Log P: -0.12602691
• 摩尔折射率: 93.696 cm^3
• 极化性: 33.096424 Å^3
• 极化表面积: 73.72 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: 1
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4