5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 658340
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-3-4-8-22-11-7-19-15(22)13-5-9-23(10-6-13)17(25)14-12-21(2)18(26)20-16(14)24/h7,11-13H,3-6,8-10H2,1-2H3,(H,20,24,26)
• InChIKey: BHRKZPHHRMHNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.977064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26366705
• LogD (pH = 7.4): 0.37600684
• Log P: 0.41790962
• 摩尔折射率: 96.5179 cm^3
• 极化性: 36.669193 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.82
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5