N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 577151
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(nc(c1C(=O)NC(C1CC1)c1nccc(c1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C20H23N5O/c1-11-7-8-21-16(9-11)18(15-5-6-15)23-20(26)17-14(4)24-25-13(3)10-12(2)22-19(17)25/h7-10,15,18H,5-6H2,1-4H3,(H,23,26)
• InChIKey: LZJOUKLCMSROST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.850787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2079031
• LogD (pH = 7.4): 2.2827666
• Log P: 2.2838182
• 摩尔折射率: 110.7434 cm^3
• 极化性: 37.613953 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: 3.25
• LOG S: -3.22
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4