methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate

• ChemBase编号: 194190
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nc(=O)cc([nH]1)CC(=O)OC)/N=C(\Nc1ccccc1)/N
• Canonical SMILES: COC(=O)Cc1[nH]c(/N=C(\Nc2ccccc2)/N)nc(=O)c1
• InChI: InChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: MWTPCPRKXVJBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate
• IUPAC传统名: methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3H-pyrimidin-4-yl}acetate

登记号

• PubChem SID: 164250100
• PubChem CID: 5737069

理论计算性质

• Acid pKa: 4.364689
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.0887446
• LogD (pH = 7.4): 0.11860747
• Log P: 0.11845991
• 摩尔折射率: 81.3269 cm^3
• 极化性: 29.85168 Å^3
• 极化表面积: 118.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds