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

• ChemBase编号: 440320
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1(c(nc(n1)CC(C)C)Cc1c(=O)[nH]c(=O)[nH]c1C)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1c(C)[nH]c(=O)[nH]c1=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H22N6O2/c1-12(2)10-17-24-18(11-15-13(3)23-21(29)25-20(15)28)27(26-17)16-8-4-6-14-7-5-9-22-19(14)16/h4-9,12H,10-11H2,1-3H3,(H2,23,25,28,29)
• InChIKey: HPRXADHOUFIURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.954213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8149214
• LogD (pH = 7.4): 2.8160121
• Log P: 2.8172414
• 摩尔折射率: 110.1249 cm^3
• 极化性: 42.92066 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 2.46
• LOG S: -4.14
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 5