1-[(5-ethylpyridin-2-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 682916
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CCC2)ncccn1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H23N5/c1-2-15-5-6-16(20-13-15)14-21-9-4-10-22(12-11-21)17-18-7-3-8-19-17/h3,5-8,13H,2,4,9-12,14H2,1H3
• InChIKey: ADUMFNYEOGMGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62851685
• LogD (pH = 7.4): 2.0927517
• Log P: 2.2899072
• 摩尔折射率: 89.5881 cm^3
• 极化性: 33.82715 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.05
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4