7-methyl-5-(morpholine-4-carbonyl)-1-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 58630
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1c(nc2c(c1C(=O)N1CCOCC1)c(=O)[nH]c(=O)n2c1ccccc1)C
• Canonical SMILES: Cc1cc(C(=O)N2CCOCC2)c2c(n1)n(c1ccccc1)c(=O)[nH]c2=O
• InChI: InChI=1S/C19H18N4O4/c1-12-11-14(18(25)22-7-9-27-10-8-22)15-16(20-12)23(19(26)21-17(15)24)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,24,26)
• InChIKey: ZZDGIYXFMTVDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-5-(morpholine-4-carbonyl)-1-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-methyl-5-(morpholine-4-carbonyl)-1-phenyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 7-Methyl-5-(morpholin-4-ylcarbonyl)-1-phenylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD15146549
• PubChem SID: 162063393
• PubChem CID: 46318406

理论计算性质

• Acid pKa: 8.854947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8564285
• LogD (pH = 7.4): 0.84181935
• Log P: 0.85661936
• 摩尔折射率: 97.364 cm^3
• 极化性: 36.161655 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false