1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase编号: 450401
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(ncc1CC)C)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)C(=O)c1ccoc1)C
• InChI: InChI=1S/C17H22N4O2/c1-3-14-11-18-13(2)19-16(14)20-6-4-7-21(9-8-20)17(22)15-5-10-23-12-15/h5,10-12H,3-4,6-9H2,1-2H3
• InChIKey: HVPBHTBESYYFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(furan-3-carbonyl)-1,4-diazepane
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(3-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7730985
• LogD (pH = 7.4): 2.4071162
• Log P: 2.4266205
• 摩尔折射率: 90.1016 cm^3
• 极化性: 32.84298 Å^3
• 极化表面积: 62.47 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: 1.5
• LOG S: -2.77
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3