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

• ChemBase编号: 365605
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1([nH]c(=O)ccc1=O)CCNc1nc(nc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCCn2[nH]c(=O)ccc2=O)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12-11-14(20-17(19-12)13-5-3-2-4-6-13)18-9-10-22-16(24)8-7-15(23)21-22/h2-8,11H,9-10H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: ZLHLOAHLZBOEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.486805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9378055
• LogD (pH = 7.4): 1.7556852
• Log P: 1.7885716
• 摩尔折射率: 102.8113 cm^3
• 极化性: 34.21271 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.26
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5