1-{[1-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 454717
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(n(nc1C1CCOCC1)CCCC)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: CCCCn1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)C1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-3-4-7-22-14(11-21-10-12(2)16(23)19-17(21)24)18-15(20-22)13-5-8-25-9-6-13/h10,13H,3-9,11H2,1-2H3,(H,19,23,24)
• InChIKey: VFGVJLRQHDATIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-butyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.00379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6731083
• LogD (pH = 7.4): 1.6722953
• Log P: 1.6733693
• 摩尔折射率: 104.4889 cm^3
• 极化性: 35.195824 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6