3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N,N-dimethylbenzamide

• ChemBase编号: 652144
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1NCc1cc(C(=O)N(C)C)ccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2cccc(c2)C(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H21N5O/c1-4-15-11-17(23-16(21-15)8-9-20-23)19-12-13-6-5-7-14(10-13)18(24)22(2)3/h5-11,19H,4,12H2,1-3H3
• InChIKey: XRUVYJFWOODYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-N,N-dimethylbenzamide
• 别名: 3-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0693655
• LogD (pH = 7.4): 2.0694127
• Log P: 2.0694134
• 摩尔折射率: 105.9235 cm^3
• 极化性: 35.07238 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5