N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)cyclopentanecarboxamide

• ChemBase编号: 159944
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: n1(c(=O)n(c(c(c1=O)NC(=O)C1CCCC1)N)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C12H18N4O3/c1-15-9(13)8(11(18)16(2)12(15)19)14-10(17)7-5-3-4-6-7/h7H,3-6,13H2,1-2H3,(H,14,17)
• InChIKey: DPULTBHBMZPYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)cyclopentanecarboxamide
• 别名: N-(6-Amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)cyclopentanecarboxamide; 6-Amino-5-[(cyclopentanecarbonyl)amino]-1,3-dimethyl Uracil

登记号

• CAS号: 887352-43-4
• PubChem SID: 162254079
• PubChem CID: 4451962

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.348811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30551416
• LogD (pH = 7.4): -0.30536956
• Log P: -0.30536333
• 摩尔折射率: 78.3686 cm^3
• 极化性: 25.99501 Å^3
• 极化表面积: 95.74 Å^2

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Crystalline Solid
• 熔点: 264-266°C