4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane

• ChemBase编号: 471721
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(c2cncnc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cncnc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(19-8-9-21(25-15-19)20-13-23-16-24-14-20)26-11-4-7-18(10-12-26)17-5-2-1-3-6-17/h1-3,5-6,8-9,13-16,18H,4,7,10-12H2
• InChIKey: BLHVJWUVXBKUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane
• IUPAC传统名: 4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane
• 别名: 4-phenyl-1-[(6-pyrimidin-5-ylpyridin-3-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8786783
• LogD (pH = 7.4): 2.8788865
• Log P: 2.878889
• 摩尔折射率: 105.588 cm^3
• 极化性: 41.372066 Å^3
• 极化表面积: 58.98 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: 1.78
• LOG S: -3.33
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3