2-cyclopropyl-4-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 551385
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(c2c(nc(nc2)C2CC2)C)[nH]nc1C1CCOCC1
• Canonical SMILES: Cc1nc(ncc1c1[nH]nc(n1)C1CCOCC1)C1CC1
• InChI: InChI=1S/C15H19N5O/c1-9-12(8-16-13(17-9)10-2-3-10)15-18-14(19-20-15)11-4-6-21-7-5-11/h8,10-11H,2-7H2,1H3,(H,18,19,20)
• InChIKey: ZKFOWGOLAUSYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.769593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.007103
• LogD (pH = 7.4): 1.9899184
• Log P: 2.0075586
• 摩尔折射率: 90.6756 cm^3
• 极化性: 30.32163 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 0.97
• LOG S: -2.11
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3