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

• ChemBase编号: 318968
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c1-11-12(16(23)20-17(24)19-11)10-15(22)21-9-5-3-7-14(21)13-6-2-4-8-18-13/h2,4,6,8,14H,3,5,7,9-10H2,1H3,(H2,19,20,23,24)
• InChIKey: LQPMGQZNTDHPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14337444
• LogD (pH = 7.4): 0.15623793
• Log P: 0.15766361
• 摩尔折射率: 87.8483 cm^3
• 极化性: 33.49461 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.05
• LOG S: -1.19
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3