1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 359082
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: N1(C(=O)CN(Cc2n(c3ncccn3)ccc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H32N6O2/c33-25-19-30(16-23-11-6-15-31(23)26-28-13-7-14-29-26)17-24(34-20-21-8-4-5-12-27-21)18-32(25)22-9-2-1-3-10-22/h4-8,11-15,22,24H,1-3,9-10,16-20H2
• InChIKey: IRFYTWAZNPQKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9947314
• LogD (pH = 7.4): 2.862206
• Log P: 2.8986406
• 摩尔折射率: 140.2335 cm^3
• 极化性: 50.456306 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.26
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7