1,3-dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

• ChemBase编号: 71934
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(c(=O)n(c(=O)c1C(=N)N)C1CCCCC1)C1CCCCC1)O
• Canonical SMILES: NC(=N)c1c(O)n(C2CCCCC2)c(=O)n(c1=O)C1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c18-14(19)13-15(22)20(11-7-3-1-4-8-11)17(24)21(16(13)23)12-9-5-2-6-10-12/h11-12,22H,1-10H2,(H3,18,19)
• InChIKey: LWFKHQKALBEEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide
• IUPAC传统名: 1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
• 别名: 1,3-Dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboximidamide

登记号

• PubChem SID: 162103798
• PubChem CID: 5286180

理论计算性质

• Acid pKa: 6.7202787
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5105982E-4
• LogD (pH = 7.4): 0.8107228
• Log P: 0.8092349
• 摩尔折射率: 109.5602 cm^3
• 极化性: 34.55996 Å^3
• 极化表面积: 110.72 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