1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 844448
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(N2CCN(Cc3nc(ncc3)CC)CCC2)ncccn1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H22N6/c1-2-15-17-8-5-14(20-15)13-21-9-4-10-22(12-11-21)16-18-6-3-7-19-16/h3,5-8H,2,4,9-13H2,1H3
• InChIKey: CVXVVRWMJVAOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-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): 0.49775052
• LogD (pH = 7.4): 1.7415607
• Log P: 1.8448769
• 摩尔折射率: 88.0184 cm^3
• 极化性: 32.932804 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4