3-chloro-N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 396945
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C16H16ClN5O/c1-10-7-19-15-13(17)14(20-22(15)8-10)16(23)21(3)9-12-11(2)5-4-6-18-12/h4-8H,9H2,1-3H3
• InChIKey: KRBKKPGOCHYXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4989336
• LogD (pH = 7.4): 2.5552049
• Log P: 2.5559754
• 摩尔折射率: 99.0941 cm^3
• 极化性: 33.1052 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: 0.49
• LOG S: -0.72
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3