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

• ChemBase编号: 763474
• 分子式: C16H21N9O2
• 平均质量: 371.39704
• 单一同位素质量: 371.18182096
• SMILES: n1c2c(c(nc1N)NCCC1CN(c3cc(=O)n(nc3)C)CCO1)nc[nH]2
• Canonical SMILES: Nc1nc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H21N9O2/c1-24-12(26)6-10(7-21-24)25-4-5-27-11(8-25)2-3-18-14-13-15(20-9-19-13)23-16(17)22-14/h6-7,9,11H,2-5,8H2,1H3,(H4,17,18,19,20,22,23)
• InChIKey: XNLYULSNAVJNAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.736815
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.0477971
• LogD (pH = 7.4): -1.049225
• Log P: -1.0474207
• 摩尔折射率: 102.932 cm^3
• 极化性: 36.879192 Å^3
• 极化表面积: 137.65 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: 3
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 139.87 Å^2
• 可自由旋转的化学键: 5