2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine

• ChemBase编号: 518224
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H21N5O2/c1-10-7-11(2)20(18-10)12-5-6-19(9-12)15-16-13(21-3)8-14(17-15)22-4/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: UVBYMLRVPOHNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1906145
• LogD (pH = 7.4): 2.2184868
• Log P: 2.218852
• 摩尔折射率: 95.9505 cm^3
• 极化性: 31.239433 Å^3
• 极化表面积: 65.3 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: 3.57
• LOG S: -4.46
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4