N,N-dimethyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine

• ChemBase编号: 860055
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3
• InChIKey: XKBSPAZCFAIBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4414718
• LogD (pH = 7.4): 1.044003
• Log P: 2.8502295
• 摩尔折射率: 102.8054 cm^3
• 极化性: 36.35948 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.03
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3