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

• ChemBase编号: 58625
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1c(nc2c(c1C(=O)N1CCCCC1)c(=O)[nH]c(=O)n2CC(C)C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(C)cc2C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)10-22-15-14(16(23)20-18(22)25)13(9-12(3)19-15)17(24)21-7-5-4-6-8-21/h9,11H,4-8,10H2,1-3H3,(H,20,23,25)
• InChIKey: KWALVZHHKGVZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1-Isobutyl-7-methyl-5-(piperidin-1-ylcarbonyl)-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD15146546
• PubChem SID: 162063388
• PubChem CID: 46318403

理论计算性质

• Acid pKa: 8.948116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5116727
• LogD (pH = 7.4): 1.4998482
• Log P: 1.5118307
• 摩尔折射率: 94.3981 cm^3
• 极化性: 35.07877 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 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