4-[(2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl}phenyl)methyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 627381
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)c1c(CN2C(C(=O)NCC2)C(C)C)cccc1
• Canonical SMILES: CC(C1C(=O)NCCN1Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C23H30N4O2/c1-15(2)20-23(29)24-12-13-27(20)14-16-8-6-7-9-17(16)21-25-19-11-5-3-4-10-18(19)22(28)26-21/h6-9,15,20H,3-5,10-14H2,1-2H3,(H,24,29)(H,25,26,28)
• InChIKey: AFCAZZIDNVAYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl}phenyl)methyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-isopropyl-4-[(2-{4-oxo-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl}phenyl)methyl]piperazin-2-one
• 别名: 2-{2-[(2-isopropyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.008523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5147724
• LogD (pH = 7.4): 2.860273
• Log P: 3.0114956
• 摩尔折射率: 114.9869 cm^3
• 极化性: 43.85942 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4