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

• ChemBase编号: 520578
• 分子式: C10H17N3O3
• 平均质量: 227.26028
• 单一同位素质量: 227.12699142
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(COC)C
• Canonical SMILES: CC(NCCn1[nH]c(=O)ccc1=O)COC
• InChI: InChI=1S/C10H17N3O3/c1-8(7-16-2)11-5-6-13-10(15)4-3-9(14)12-13/h3-4,8,11H,5-7H2,1-2H3,(H,12,14)
• InChIKey: QDHOXSBVZIOZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.88919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9454887
• LogD (pH = 7.4): -2.3784347
• Log P: -0.9850884
• 摩尔折射率: 59.7348 cm^3
• 极化性: 22.870193 Å^3
• 极化表面积: 70.67 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: 0.26
• LOG S: -2.39
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6