6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 551182
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H16N4O3/c20-13-9-11(17-15(22)18-13)14(21)19-8-4-2-6-12(19)10-5-1-3-7-16-10/h1,3,5,7,9,12H,2,4,6,8H2,(H2,17,18,20,22)
• InChIKey: LJUNETIAZCVLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.812509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.048867755
• LogD (pH = 7.4): 0.04686612
• Log P: 0.063340016
• 摩尔折射率: 78.711 cm^3
• 极化性: 29.831244 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -1.0
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 2