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

• ChemBase编号: 365589
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(ncc1CNC(=O)C(N1CCCC1)c1cnccc1)cccn2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H20N6O/c25-18(21-12-15-13-22-24-10-4-7-20-17(15)24)16(23-8-1-2-9-23)14-5-3-6-19-11-14/h3-7,10-11,13,16H,1-2,8-9,12H2,(H,21,25)
• InChIKey: CJXNNKMNPPWBHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0273393
• LogD (pH = 7.4): 0.4246141
• Log P: 0.6136406
• 摩尔折射率: 104.8618 cm^3
• 极化性: 35.974525 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.44
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5