2-(phenylamino)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 743857
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c12n(ncc1CNC(=O)c1cnc(nc1)Nc1ccccc1)cccn2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H15N7O/c26-17(20-9-13-12-23-25-8-4-7-19-16(13)25)14-10-21-18(22-11-14)24-15-5-2-1-3-6-15/h1-8,10-12H,9H2,(H,20,26)(H,21,22,24)
• InChIKey: OBLAVVUVJJHHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.713572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6469394
• LogD (pH = 7.4): 1.6469612
• Log P: 1.6469635
• 摩尔折射率: 107.4578 cm^3
• 极化性: 35.61292 Å^3
• 极化表面积: 97.1 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: 2
• Log P: 0.74
• LOG S: -2.35
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5