1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 667731
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H21N5/c1-11-8-12(2)21(19-11)13-6-7-20(9-13)16-14-4-3-5-15(14)17-10-18-16/h8,10,13H,3-7,9H2,1-2H3
• InChIKey: RHWBLLVFDVNBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8252715
• LogD (pH = 7.4): 2.1366737
• Log P: 2.1425526
• 摩尔折射率: 95.222 cm^3
• 极化性: 30.798988 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2