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

• ChemBase编号: 665431
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(nn1C1CCCCC1)C1CCOCC1)Cc1c(=O)[nH]c(=O)[nH]c1C
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cc1nc(nn1C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-12-15(18(25)22-19(26)20-12)11-16-21-17(13-7-9-27-10-8-13)23-24(16)14-5-3-2-4-6-14/h13-14H,2-11H2,1H3,(H2,20,22,25,26)
• InChIKey: XKPVOPGUAMCCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-cyclohexyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-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: 9.95454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6350061
• LogD (pH = 7.4): 1.6338634
• Log P: 1.635063
• 摩尔折射率: 112.7337 cm^3
• 极化性: 38.143696 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 4