6-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 487812
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C14H14N6O2/c1-8(2)12-18-13(9-7-11(21)17-14(22)16-9)20(19-12)10-5-3-4-6-15-10/h3-8H,1-2H3,(H2,16,17,21,22)
• InChIKey: ORLVQLXPBUBBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.462783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2278285
• LogD (pH = 7.4): 1.224191
• Log P: 1.2279011
• 摩尔折射率: 80.6478 cm^3
• 极化性: 29.353315 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.9
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 3