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

• ChemBase编号: 852612
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-6-20-17-14(8-21-23(17)9-11)18(24)22(4)10-15-13(3)16(25-5)12(2)7-19-15/h6-9H,10H2,1-5H3
• InChIKey: LTFATJVTJMQZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,6-dimethylpyrazolo[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): 0.9712503
• LogD (pH = 7.4): 1.8649532
• Log P: 1.9218305
• 摩尔折射率: 106.1657 cm^3
• 极化性: 35.436 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4