5-{[({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 703335
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(cnn1cc(cn2)CN(CC1NC(=O)CC1)C(C)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15(2)25(14-18-8-9-20(27)24-18)12-16-10-22-21-19(11-23-26(21)13-16)17-6-4-3-5-7-17/h3-7,10-11,13,15,18H,8-9,12,14H2,1-2H3,(H,24,27)
• InChIKey: QKRSVUWRMVVXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-({isopropyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.288365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23624004
• LogD (pH = 7.4): 1.5357602
• Log P: 2.3236105
• 摩尔折射率: 116.579 cm^3
• 极化性: 41.932487 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 0.23
• LOG S: -3.36
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6