2-cyclopropyl-5-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 651275
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(nn1CC)C1COCC1)c1c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CCn1nc(nc1c1cnc([nH]c1=O)C1CC1)C1COCC1
• InChI: InChI=1S/C15H19N5O2/c1-2-20-14(17-13(19-20)10-5-6-22-8-10)11-7-16-12(9-3-4-9)18-15(11)21/h7,9-10H,2-6,8H2,1H3,(H,16,18,21)
• InChIKey: ITTQXNZEBHAAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.002219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2890798
• LogD (pH = 7.4): 1.2794199
• Log P: 1.2892061
• 摩尔折射率: 92.1244 cm^3
• 极化性: 30.363008 Å^3
• 极化表面积: 81.4 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: 1
• Log P: -0.36
• LOG S: -2.4
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4