4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidine

• ChemBase编号: 766965
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(CC2)CCC)ncc1
• Canonical SMILES: CCCC1CCN(C1)c1nccc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H27N5/c1-5-7-15-9-11-22(12-15)18-19-10-8-16(20-18)17-13(3)21-23(6-2)14(17)4/h8,10,15H,5-7,9,11-12H2,1-4H3
• InChIKey: JCRZWGUXZAWWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.642557
• LogD (pH = 7.4): 3.6451154
• Log P: 3.645148
• 摩尔折射率: 106.4689 cm^3
• 极化性: 36.747005 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.68
• LOG S: -4.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5