2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 854875
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-12-9-19-16-13(10-20-22(16)11-12)17(23)21-8-4-6-15(21)14-5-2-3-7-18-14/h2-3,5,7,9-11,15H,4,6,8H2,1H3
• InChIKey: FUXSVEZRASINBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 6-methyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.656147
• LogD (pH = 7.4): 1.67023
• Log P: 1.6704128
• 摩尔折射率: 96.9064 cm^3
• 极化性: 32.33107 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.26
• LOG S: -0.38
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2