1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 780548
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H22N6/c1-3-14-12-19-13(2)20-15(14)21-8-5-9-22(11-10-21)16-17-6-4-7-18-16/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: PEFWDVNKMGVIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1978726
• LogD (pH = 7.4): 2.8341084
• Log P: 2.853641
• 摩尔折射率: 89.7553 cm^3
• 极化性: 32.46984 Å^3
• 极化表面积: 58.04 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: 2.31
• LOG S: -3.35
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3