1-{2-[1-(2-methylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 463188
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1n(c(nc1c1ccncc1)CCn1c(=O)[nH]c(=O)cc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)c1ccncc1
• InChI: InChI=1S/C19H17N7O2/c1-13-12-15(4-9-21-13)26-16(5-10-25-11-6-17(27)23-19(25)28)22-18(24-26)14-2-7-20-8-3-14/h2-4,6-9,11-12H,5,10H2,1H3,(H,23,27,28)
• InChIKey: CGBQYOOYDVAELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(2-methylpyridin-4-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-(2-methylpyridin-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.770447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31170076
• LogD (pH = 7.4): 0.49113443
• Log P: 1.0627623
• 摩尔折射率: 112.7296 cm^3
• 极化性: 39.27047 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 5