5-(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: 529704
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-12-18-6-9-21(12)8-5-14-4-2-3-7-22(14)15(23)10-13-11-19-17(25)20-16(13)24/h6,9,11,14H,2-5,7-8,10H2,1H3,(H2,19,20,24,25)
• InChIKey: YSPCOCKTNAZJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(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: 5-(2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(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: 9.67554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7078184
• LogD (pH = 7.4): -0.94214493
• Log P: -0.6949195
• 摩尔折射率: 91.2672 cm^3
• 极化性: 34.841858 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5