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

• ChemBase编号: 831692
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(c2cc(ncn2)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1ncnc(c1)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H20N4O/c1-18-13-7-12(14-10-15-13)17-8-11(9-17)16-5-3-2-4-6-16/h7,10-11H,2-6,8-9H2,1H3
• InChIKey: PEUGSNHDEHSZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[3-(piperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-methoxy-6-(3-piperidin-1-ylazetidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29552588
• LogD (pH = 7.4): 1.439887
• Log P: 1.9462758
• 摩尔折射率: 72.1034 cm^3
• 极化性: 26.998224 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3