3-{7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase编号: 188745
• 分子式: C25H36ClN5O7
• 平均质量: 554.03564
• 单一同位素质量: 553.2303262
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)n(cn2)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCn1cnc2c1c(=O)n(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)c(=O)n2C)CC.Cl
• InChI: InChI=1S/C25H35N5O7.ClH/c1-7-28(8-2)11-12-29-16-26-22-20(29)23(31)30(25(33)27(22)3)10-9-13-37-24(32)17-14-18(34-4)21(36-6)19(15-17)35-5;/h14-16H,7-13H2,1-6H3;1H
• InChIKey: JYZQROUZPAAHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC传统名: 3-{7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl}propyl 3,4,5-trimethoxybenzoate hydrochloride

登记号

• PubChem SID: 164244655
• PubChem CID: 52993622

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.7309818
• LogD (pH = 7.4): -0.27459818
• Log P: 1.5787586
• 摩尔折射率: 137.7168 cm^3
• 极化性: 52.001236 Å^3
• 极化表面积: 115.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds