N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 570444
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(c1)CN(C(=O)c1c(C)nn2c1nc(C)cc2C)C
• InChI: InChI=1S/C19H23N5O/c1-11-7-12(2)20-16(8-11)10-23(6)19(25)17-15(5)22-24-14(4)9-13(3)21-18(17)24/h7-9H,10H2,1-6H3
• InChIKey: VXGOTBOUORWNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,5,7-tetramethylpyrazolo[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): 1.2892828
• LogD (pH = 7.4): 1.6393067
• Log P: 1.6463308
• 摩尔折射率: 108.5443 cm^3
• 极化性: 36.424294 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: 0.35
• LOG S: -1.97
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3