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

• ChemBase编号: 781004
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCN(c2ncc(c(n2)CC)C)CCC1)N1CCOCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCN(CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H27N5O3S/c1-3-15-14(2)13-17-16(18-15)19-5-4-6-20(8-7-19)25(22,23)21-9-11-24-12-10-21/h13H,3-12H2,1-2H3
• InChIKey: XQFWCAHNANMCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5751557
• LogD (pH = 7.4): 0.5835938
• Log P: 0.5837025
• 摩尔折射率: 97.7868 cm^3
• 极化性: 37.75464 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2