2-ethyl-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 447677
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C14H20N6/c1-3-13-15-7-6-11(17-13)9-20-8-4-5-12(20)14-16-10(2)18-19-14/h6-7,12H,3-5,8-9H2,1-2H3,(H,16,18,19)
• InChIKey: HTTGVAIXSYPNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 8.358277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7225424
• LogD (pH = 7.4): 1.8709809
• Log P: 1.918112
• 摩尔折射率: 78.7059 cm^3
• 极化性: 29.431166 Å^3
• 极化表面积: 70.59 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: -0.58
• LOG S: -0.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4