5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 420363
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H15N5O/c1-6-9(12(18)14-7(2)13-6)5-10-15-11(17-16-10)8-3-4-8/h8H,3-5H2,1-2H3,(H,13,14,18)(H,15,16,17)
• InChIKey: WYACBFNLUIQDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.660627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69813883
• LogD (pH = 7.4): 0.5159401
• Log P: 0.70111847
• 摩尔折射率: 68.5324 cm^3
• 极化性: 24.86243 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.02
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3