2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-N,N-dimethylpropanamide

• ChemBase编号: 694738
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12c(C(=O)NC(C(=O)N(C)C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(C(=O)N(C)C)C)CC
• InChI: InChI=1S/C17H26N6O2/c1-6-22(7-2)10-13-8-18-15-14(9-19-23(15)11-13)16(24)20-12(3)17(25)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,24)
• InChIKey: SMIIEQJFBIOGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)-N,N-dimethylpropanamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(dimethylamino)-1-methyl-2-oxoethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.840201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7552705
• LogD (pH = 7.4): -0.99486405
• Log P: 0.06945872
• 摩尔折射率: 107.9827 cm^3
• 极化性: 36.40238 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.11
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 7