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

• ChemBase编号: 832318
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2nc(ncc2CCC)C)CC1)C
• Canonical SMILES: CCCc1cnc(nc1NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C19H28N6O/c1-4-5-16-12-20-14(2)23-19(16)21-11-15-6-8-25(9-7-15)17-10-18(26)24(3)22-13-17/h10,12-13,15H,4-9,11H2,1-3H3,(H,20,21,23)
• InChIKey: WRGRHCPUMRNBHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3992721
• LogD (pH = 7.4): 2.1206703
• Log P: 2.1459458
• 摩尔折射率: 106.93 cm^3
• 极化性: 38.52462 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6