6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 772764
• 分子式: C16H12N6O2
• 平均质量: 320.30548
• 单一同位素质量: 320.10217365
• SMILES: n1(c(c2cc(=O)[nH]c(=O)[nH]2)nc(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H12N6O2/c1-9-18-15(11-8-13(23)20-16(24)19-11)22(21-9)12-6-2-4-10-5-3-7-17-14(10)12/h2-8H,1H3,(H2,19,20,23,24)
• InChIKey: YOKZTYYDRAJEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化性: 33.788082 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.465481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8016063
• LogD (pH = 7.4): 0.80016255
• Log P: 0.8038776
• 摩尔折射率: 87.2111 cm^3

Provided by Chembridge

• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.59