N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanehydrazide hydrochloride

• ChemBase编号: 225553
• 分子式: C19H23ClN6O5
• 平均质量: 450.87612
• 单一同位素质量: 450.14184555
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCC(=O)N/N=C/c1c(c(OC)ccc1)OC.Cl
• Canonical SMILES: COc1c(/C=N/NC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)cccc1OC.Cl
• InChI: InChI=1S/C19H22N6O5.ClH/c1-23-17-15(18(27)24(2)19(23)28)25(11-20-17)9-8-14(26)22-21-10-12-6-5-7-13(29-3)16(12)30-4;/h5-7,10-11H,8-9H2,1-4H3,(H,22,26);1H/b21-10+
• InChIKey: GYEFTYHNFMTUAO-FYEZMLSJSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propanehydrazide hydrochloride
• IUPAC传统名: N'-[(1E)-(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanehydrazide hydrochloride

登记号

• PubChem SID: 164281463
• PubChem CID: 71753341

理论计算性质

• Acid pKa: 11.829832
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18630269
• LogD (pH = 7.4): 0.1862995
• Log P: 0.18631394
• 摩尔折射率: 108.4629 cm^3
• 极化性: 40.047222 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Z/E (3:1)
• 分类: Derivatives & analogs of Natural Compounds