ethyl 4-{[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 424220
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(oc(c1)C)C)c1nc(nnc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nncc(n1)c1cc(oc1C)C
• InChI: InChI=1S/C17H23N5O3/c1-4-24-17(23)22-7-5-13(6-8-22)19-16-20-15(10-18-21-16)14-9-11(2)25-12(14)3/h9-10,13H,4-8H2,1-3H3,(H,19,20,21)
• InChIKey: NMHRSLRAPCMQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.389434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0237389
• LogD (pH = 7.4): 1.0237722
• Log P: 1.0237731
• 摩尔折射率: 96.3969 cm^3
• 极化性: 36.08021 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.43
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3