1-(6-hydroxy-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 459737
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C(=O)C
• InChI: InChI=1S/C20H24N4O2/c1-14(25)23-10-11-24(13-16(26)12-23)20-17-8-5-9-18(17)21-19(22-20)15-6-3-2-4-7-15/h2-4,6-7,16,26H,5,8-13H2,1H3
• InChIKey: OIZOVZNZUFAPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2387247
• LogD (pH = 7.4): 2.6075864
• Log P: 2.615096
• 摩尔折射率: 111.6167 cm^3
• 极化性: 38.575836 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2