2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine

• ChemBase编号: 493475
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12CN(C(=O)c3cnc(nc3)CC)CCc1[nH]nc2CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C15H19N5O/c1-3-12-11-9-20(6-5-13(11)19-18-12)15(21)10-7-16-14(4-2)17-8-10/h7-8H,3-6,9H2,1-2H3,(H,18,19)
• InChIKey: ROIXDPORVLKVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• 别名: 3-ethyl-5-[(2-ethyl-5-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0408533
• LogD (pH = 7.4): 1.0414803
• Log P: 1.0414884
• 摩尔折射率: 81.6613 cm^3
• 极化性: 29.796398 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.22
• LOG S: -2.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3