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

• ChemBase编号: 697039
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(C(c1ncccc1)COC)C)C
• Canonical SMILES: COCC(N(C(=O)c1cc(C)n2c(n1)cc(n2)C)C)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-12-9-17-20-15(10-13(2)23(17)21-12)18(24)22(3)16(11-25-4)14-7-5-6-8-19-14/h5-10,16H,11H2,1-4H3
• InChIKey: PDVCWGDDXRDCCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4084666
• LogD (pH = 7.4): 1.42084
• Log P: 1.4210002
• 摩尔折射率: 104.7369 cm^3
• 极化性: 35.521057 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: 0.27
• LOG S: -1.92
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5