N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 582347
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NCc1c(n(nc1C)CC)C)c1ccncc1)ccn2
• Canonical SMILES: CCn1nc(c(c1C)CNc1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C19H21N7/c1-4-25-14(3)16(13(2)24-25)12-21-19-11-17(15-5-8-20-9-6-15)23-18-7-10-22-26(18)19/h5-11,21H,4,12H2,1-3H3
• InChIKey: DGSURXKHVJPUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8592887
• LogD (pH = 7.4): 1.8703747
• Log P: 1.8705176
• 摩尔折射率: 123.8338 cm^3
• 极化性: 38.9464 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5