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

• ChemBase编号: 346823
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: n1c(nc(cc1OC(C)C)NCCn1[nH]c(=O)ccc1=O)N
• Canonical SMILES: CC(Oc1cc(NCCn2[nH]c(=O)ccc2=O)nc(n1)N)C
• InChI: InChI=1S/C13H18N6O3/c1-8(2)22-11-7-9(16-13(14)17-11)15-5-6-19-12(21)4-3-10(20)18-19/h3-4,7-8H,5-6H2,1-2H3,(H,18,20)(H3,14,15,16,17)
• InChIKey: JMZDDBYEWKSCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.909729
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3583019
• LogD (pH = 7.4): -0.124309786
• Log P: 0.015190948
• 摩尔折射率: 83.3992 cm^3
• 极化性: 29.630234 Å^3
• 极化表面积: 122.47 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: 3
• Log P: 2.35
• LOG S: -3.44
• 极化表面积: 127.92 Å^2
• 可自由旋转的化学键: 6