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

• ChemBase编号: 620681
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c24-17-9-13-22(19(26)21-17)14-10-18(25)23-12-4-2-6-16(23)8-7-15-5-1-3-11-20-15/h1,3,5,9,11,13,16H,2,4,6-8,10,12,14H2,(H,21,24,26)
• InChIKey: HNHLXINYVSQRQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70049727
• LogD (pH = 7.4): 0.74537706
• Log P: 0.7478703
• 摩尔折射率: 96.4657 cm^3
• 极化性: 37.16517 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.04
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6