6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 527834
• 分子式: C21H27N7O3
• 平均质量: 425.48418
• 单一同位素质量: 425.21753776
• SMILES: N1(C(=O)CN(Cc2n(c3ncccn3)ccc2)CC(C1)OCc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N1CC(OCc2noc(n2)C)CN(CC1=O)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C21H27N7O3/c1-15(2)28-12-18(30-14-19-24-16(3)31-25-19)11-26(13-20(28)29)10-17-6-4-9-27(17)21-22-7-5-8-23-21/h4-9,15,18H,10-14H2,1-3H3
• InChIKey: KCVMSUYGHZSVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4978309
• LogD (pH = 7.4): 1.273374
• Log P: 1.301805
• 摩尔折射率: 125.6333 cm^3
• 极化性: 43.487423 Å^3
• 极化表面积: 102.41 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: 9
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.05
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6