1-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 860486
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-13-18-7-11-20(13)9-5-14-4-2-3-8-22(14)16(24)12-21-10-6-15(23)19-17(21)25/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,19,23,25)
• InChIKey: DWLLNLGRVKZEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.748561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5260317
• LogD (pH = 7.4): -0.7600093
• Log P: -0.5131375
• 摩尔折射率: 91.625 cm^3
• 极化性: 34.841858 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: -0.47
• LOG S: -2.63
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5