2-methyl-5-(2-{2-[(9H-purin-6-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 736290
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1c(N2CC(OCC2)CCNc2c3c([nH]cn3)ncn2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8O2/c1-23-13(25)6-11(7-22-23)24-4-5-26-12(8-24)2-3-17-15-14-16(19-9-18-14)21-10-20-15/h6-7,9-10,12H,2-5,8H2,1H3,(H2,17,18,19,20,21)
• InChIKey: NZGHSAIINMRQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{2-[(9H-purin-6-yl)amino]ethyl}morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{2-[2-(9H-purin-6-ylamino)ethyl]morpholin-4-yl}pyridazin-3-one
• 别名: 2-methyl-5-{2-[2-(9H-purin-6-ylamino)ethyl]-4-morpholinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.871752
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.038725
• LogD (pH = 7.4): -0.9029074
• Log P: -0.8972808
• 摩尔折射率: 98.2856 cm^3
• 极化性: 35.726494 Å^3
• 极化表面积: 111.63 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: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 5