N-[(6-chloropyridin-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 587659
• 分子式: C15H14ClN5O
• 平均质量: 315.75756
• 单一同位素质量: 315.08868777
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C15H14ClN5O/c1-10-5-18-14-12(7-19-21(14)8-10)15(22)20(2)9-11-3-4-13(16)17-6-11/h3-8H,9H2,1-2H3
• InChIKey: QQMAMPXLSKJVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.795397
• LogD (pH = 7.4): 1.7954088
• Log P: 1.795409
• 摩尔折射率: 96.0084 cm^3
• 极化性: 31.342848 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.11
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3