2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 603140
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)c1c(CN2CCN(C(=O)c3occc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1ccccc1c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C24H26N4O3/c29-23-19-8-3-9-20(19)25-22(26-23)18-7-2-1-6-17(18)16-27-11-5-12-28(14-13-27)24(30)21-10-4-15-31-21/h1-2,4,6-7,10,15H,3,5,8-9,11-14,16H2,(H,25,26,29)
• InChIKey: RIFXFACMRFFLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(2-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.018779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019817078
• LogD (pH = 7.4): 1.6163706
• Log P: 1.830879
• 摩尔折射率: 119.709 cm^3
• 极化性: 44.592014 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.49
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4