5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 618406
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c1-12-10-20(17(24)19-16(12)23)11-15(22)21-9-5-3-7-14(21)13-6-2-4-8-18-13/h2,4,6,8,10,14H,3,5,7,9,11H2,1H3,(H,19,23,24)
• InChIKey: LJNWYSCQSLUYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51863694
• LogD (pH = 7.4): 0.53166693
• Log P: 0.5329234
• 摩尔折射率: 86.7441 cm^3
• 极化性: 33.49461 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.16
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3