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

• ChemBase编号: 624044
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCC(=O)NC)C)CC
• Canonical SMILES: CNC(=O)CCN(c1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C15H23N5O/c1-6-12-9-14(19(5)8-7-13(21)16-4)20-15(17-12)10(2)11(3)18-20/h9H,6-8H2,1-5H3,(H,16,21)
• InChIKey: NBTVCGQWQXOAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)-N-methylpropanamide
• 别名: N~3~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.680631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4584163
• LogD (pH = 7.4): 1.4587306
• Log P: 1.4587345
• 摩尔折射率: 93.8095 cm^3
• 极化性: 31.073383 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.65
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5