7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 79969
• 分子式: C14H20ClN5O4
• 平均质量: 357.7927
• 单一同位素质量: 357.12038183
• SMILES: n1c(N2CCOCC2)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
• Canonical SMILES: ClCC(Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCOCC1)O
• InChI: InChI=1S/C14H20ClN5O4/c1-17-11-10(12(22)18(2)14(17)23)20(8-9(21)7-15)13(16-11)19-3-5-24-6-4-19/h9,21H,3-8H2,1-2H3
• InChIKey: PYXQPLWHEJDRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-yl)purine-2,6-dione
• 别名: 7-(3-chloro-2-hydroxypropyl)-1,3-dimethyl-8-morpholino-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD00218845
• PubChem SID: 162044732
• PubChem CID: 2775672

理论计算性质

• Acid pKa: 13.892864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.062302496
• LogD (pH = 7.4): 0.06230258
• Log P: 0.062302724
• 摩尔折射率: 88.1134 cm^3
• 极化性: 32.597202 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true