(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methanol

• ChemBase编号: 668703
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-20(4-2)9-14-7-18-16-15(8-19-22(16)11-14)17(24)21-6-5-13(10-21)12-23/h7-8,11,13,23H,3-6,9-10,12H2,1-2H3
• InChIKey: MVDRZJRANVTBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methanol
• 别名: [1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.842978
• LogD (pH = 7.4): -1.0825509
• Log P: -0.018373873
• 摩尔折射率: 104.5278 cm^3
• 极化性: 35.076977 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -2.19
• LOG S: -1.06
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6