N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 344515
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(cc(c3)C)C)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C
• InChI: InChI=1S/C17H19N5O2/c1-10-5-11(2)19-13(6-10)9-21(4)16(23)14-8-18-15-7-12(3)20-22(15)17(14)24/h5-8,18H,9H2,1-4H3
• InChIKey: LRSQSSWUDVKUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.882457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34065583
• LogD (pH = 7.4): 0.69049406
• Log P: 0.6976535
• 摩尔折射率: 90.6745 cm^3
• 极化性: 33.62147 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.35
• LOG S: -1.28
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3