1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 617198
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1([nH]c(=O)ccc1=O)CCNc1nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(NCCn2[nH]c(=O)ccc2=O)cc(n1)C
• InChI: InChI=1S/C14H19N5O2/c1-3-4-11-16-10(2)9-12(17-11)15-7-8-19-14(21)6-5-13(20)18-19/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,20)(H,15,16,17)
• InChIKey: OUBNFXMZLOVLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.30126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38462627
• LogD (pH = 7.4): 0.89253545
• Log P: 1.0144411
• 摩尔折射率: 81.2525 cm^3
• 极化性: 29.427467 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 2.62
• LOG S: -3.55
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6