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

• ChemBase编号: 693961
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2c[nH]c(=O)[nH]c2=O)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-10-7-13(21-14(20-10)11-3-2-5-17-8-11)18-6-4-12-9-19-16(24)22-15(12)23/h2-3,5,7-9H,4,6H2,1H3,(H,18,20,21)(H2,19,22,23,24)
• InChIKey: WNDKHNXVIJEEPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012779
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.29713458
• LogD (pH = 7.4): 0.8267324
• Log P: 0.8412596
• 摩尔折射率: 99.6701 cm^3
• 极化性: 33.337288 Å^3
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.11
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5