1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane

• ChemBase编号: 689659
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H24N4O/c1-12-13(2)17-11-18-15(12)19-7-4-8-20(10-9-19)16(21)14-5-3-6-14/h11,14H,3-10H2,1-2H3
• InChIKey: SPSGQIKMNZZQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2873844
• LogD (pH = 7.4): 1.7446679
• Log P: 1.7553669
• 摩尔折射率: 84.284 cm^3
• 极化性: 31.373718 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2