N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 547522
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(C(=O)N(C(c3ncccc3)COC)C)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: COCC(N(C(=O)c1c(C)nn2c1nc(C)cc2C)C)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-12-10-13(2)24-18(21-12)17(14(3)22-24)19(25)23(4)16(11-26-5)15-8-6-7-9-20-15/h6-10,16H,11H2,1-5H3
• InChIKey: JWXNUYNNILWZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2,5,7-tetramethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1541221
• LogD (pH = 7.4): 1.1663616
• Log P: 1.1665201
• 摩尔折射率: 109.7004 cm^3
• 极化性: 37.283115 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.41
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5