1-(5-ethylpyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 408615
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2CCN(Cc3cnccc3)CCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5/c1-2-15-12-19-17(20-13-15)22-8-4-7-21(9-10-22)14-16-5-3-6-18-11-16/h3,5-6,11-13H,2,4,7-10,14H2,1H3
• InChIKey: XQJBKQSUQJYOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylpyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethylpyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(5-ethylpyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21933995
• LogD (pH = 7.4): 1.540061
• Log P: 2.2084353
• 摩尔折射率: 90.1103 cm^3
• 极化性: 33.826115 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