8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 249529
• 分子式: C12H17ClN4O3
• 平均质量: 300.74138
• 单一同位素质量: 300.0989181
• SMILES: c12c(c(=O)[nH]c(=O)n1CCC)n(c(n2)CCl)CCOC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(n2CCOC)CCl
• InChI: InChI=1S/C12H17ClN4O3/c1-3-4-17-10-9(11(18)15-12(17)19)16(5-6-20-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
• InChIKey: GEHJOQIEKFFYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-1H-purine-2,6-dione
• 别名: 8-(chloromethyl)-7-(2-methoxyethyl)-3-propyl-3,7-dihydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD06655880
• PubChem SID: 164305439
• PubChem CID: 4962457

理论计算性质

• Acid pKa: 9.247014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72336483
• LogD (pH = 7.4): 0.7173788
• Log P: 0.7234417
• 摩尔折射率: 74.4445 cm^3
• 极化性: 27.804335 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 0.735

产品相关信息

• 纯度: 95%