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

• ChemBase编号: 475780
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nc(cc(n1)CC)NCCn1[nH]c(=O)ccc1=O)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCn2[nH]c(=O)ccc2=O)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O3/c1-2-12-11-13(19-16(18-12)21-7-9-25-10-8-21)17-5-6-22-15(24)4-3-14(23)20-22/h3-4,11H,2,5-10H2,1H3,(H,20,23)(H,17,18,19)
• InChIKey: FBMBRKWILPDUNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.324036
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3335302
• LogD (pH = 7.4): -0.014744926
• Log P: 0.35539708
• 摩尔折射率: 95.4762 cm^3
• 极化性: 34.337353 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6