4-(1-methyl-1H-pyrazol-4-yl)-6-(piperidin-1-yl)pyrimidine

• ChemBase编号: 347270
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(cn(nc1)C)c1cc(N2CCCCC2)ncn1
• Canonical SMILES: Cn1ncc(c1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C13H17N5/c1-17-9-11(8-16-17)12-7-13(15-10-14-12)18-5-3-2-4-6-18/h7-10H,2-6H2,1H3
• InChIKey: OUEMBZMWVPLAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-6-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-6-(piperidin-1-yl)pyrimidine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-6-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0497751
• LogD (pH = 7.4): 2.0633626
• Log P: 2.0635388
• 摩尔折射率: 83.274 cm^3
• 极化性: 27.68238 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: 2.2
• LOG S: -2.85
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2