4-(piperidin-1-yl)-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 508119
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(C1)c1cnccc1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H21N5/c1-2-7-21(8-3-1)16-9-17(20-13-19-16)22-11-15(12-22)14-5-4-6-18-10-14/h4-6,9-10,13,15H,1-3,7-8,11-12H2
• InChIKey: KGKSAQCSJAJVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-(piperidin-1-yl)-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• 别名: 4-(1-piperidinyl)-6-[3-(3-pyridinyl)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0661438
• LogD (pH = 7.4): 2.4677658
• Log P: 2.5889943
• 摩尔折射率: 89.5994 cm^3
• 极化性: 32.69862 Å^3
• 极化表面积: 45.15 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: 1.82
• LOG S: -1.61
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3