N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 651464
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(C1CC1)c1nccc(c1)C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H21N5O/c1-11-6-7-20-15(8-11)18(14-4-5-14)22-19(25)16-10-13(3)24-17(21-16)9-12(2)23-24/h6-10,14,18H,4-5H2,1-3H3,(H,22,25)
• InChIKey: RUZHSYFFPMRPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4622498
• LogD (pH = 7.4): 2.5372465
• Log P: 2.5382984
• 摩尔折射率: 105.7799 cm^3
• 极化性: 35.850315 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.1
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4