5-[2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 690354
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNCC1(C(=O)N(CC(C)(C)C)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]c(=O)[nH]c1=O)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O4/c1-16(2,3)11-21-8-4-6-17(25,14(21)23)10-18-7-5-12-9-19-15(24)20-13(12)22/h9,18,25H,4-8,10-11H2,1-3H3,(H2,19,20,22,24)
• InChIKey: VIMCHYYVRQEWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.075605
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.4022505
• LogD (pH = 7.4): -1.9070976
• Log P: -0.70285
• 摩尔折射率: 92.674 cm^3
• 极化性: 36.175816 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.12
• LOG S: -3.18
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 7