4-methyl-2-propyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 547783
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(c2nc(nc(c2)C)CCC)CC(C1)c1cnccc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H20N4/c1-3-5-15-18-12(2)8-16(19-15)20-10-14(11-20)13-6-4-7-17-9-13/h4,6-9,14H,3,5,10-11H2,1-2H3
• InChIKey: ZFJUXUSJADFCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidine
• 别名: 4-methyl-2-propyl-6-[3-(3-pyridinyl)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4600186
• LogD (pH = 7.4): 2.8582146
• Log P: 2.9578717
• 摩尔折射率: 81.1591 cm^3
• 极化性: 30.297958 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.53
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4