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

• ChemBase编号: 736311
• 分子式: C17H13N7O
• 平均质量: 331.33142
• 单一同位素质量: 331.11815807
• SMILES: c12n(ncc1CNC(=O)c1cnc(nc1)c1cnccc1)cccn2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H13N7O/c25-17(22-8-13-11-23-24-6-2-5-19-16(13)24)14-9-20-15(21-10-14)12-3-1-4-18-7-12/h1-7,9-11H,8H2,(H,22,25)
• InChIKey: XLADSERTRXOTSM-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)pyrimidine-5-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.879868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6665935
• LogD (pH = 7.4): 0.674825
• Log P: 0.67493254
• 摩尔折射率: 112.2798 cm^3
• 极化性: 34.25945 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.98
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4