3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 441055
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c12n(ncc1CNCC1(CCNC1)O)cccn2
• Canonical SMILES: OC1(CNCc2cnn3c2nccc3)CNCC1
• InChI: InChI=1S/C12H17N5O/c18-12(2-4-13-8-12)9-14-6-10-7-16-17-5-1-3-15-11(10)17/h1,3,5,7,13-14,18H,2,4,6,8-9H2
• InChIKey: KNXYBMWGCDSXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.939827
• LogD (pH = 7.4): -4.1406717
• Log P: -0.9712134
• 摩尔折射率: 78.4945 cm^3
• 极化性: 26.382168 Å^3
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.51
• LOG S: 0.61
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 4