N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 682046
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12n(ncc1CNC(=O)c1c(C3CNCC3)cccc1)cccn2
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H19N5O/c24-18(16-5-2-1-4-15(16)13-6-8-19-10-13)21-11-14-12-22-23-9-3-7-20-17(14)23/h1-5,7,9,12-13,19H,6,8,10-11H2,(H,21,24)
• InChIKey: LYUGBPCFTRTYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.945985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0444973
• LogD (pH = 7.4): -1.6805203
• Log P: 1.1902121
• 摩尔折射率: 103.1043 cm^3
• 极化性: 34.735794 Å^3
• 极化表面积: 71.32 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.96
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4