N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 378575
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCNC(=O)c2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N6O/c1-4-15-10-16(24-17(22-15)12(2)13(3)23-24)20-8-9-21-18(25)14-6-5-7-19-11-14/h5-7,10-11,20H,4,8-9H2,1-3H3,(H,21,25)
• InChIKey: QXWUDGVGAZFOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3446811
• LogD (pH = 7.4): 1.3500353
• Log P: 1.3501041
• 摩尔折射率: 107.979 cm^3
• 极化性: 35.872105 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6