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

• ChemBase编号: 860584
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1cc(C)c(=O)[nH]c1=O)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)8-13-19-15(23(21-13)14-6-4-5-7-18-14)10-22-9-12(3)16(24)20-17(22)25/h4-7,9,11H,8,10H2,1-3H3,(H,20,24,25)
• InChIKey: NSLSCMMQMMKTMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.527087
• LogD (pH = 7.4): 2.5261366
• Log P: 2.5272088
• 摩尔折射率: 93.256 cm^3
• 极化性: 34.776615 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5