3-ethyl-1-methyl-4-[(2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-yl}phenyl)methyl]piperazin-2-one

• ChemBase编号: 773328
• 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)N(CC2)C)CC)cccc1
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C23H30N4O2/c1-3-20-23(29)26(2)13-14-27(20)15-16-9-7-8-10-17(16)21-24-19-12-6-4-5-11-18(19)22(28)25-21/h7-10,20H,3-6,11-15H2,1-2H3,(H,24,25,28)
• InChIKey: SKGIMRCBOTUOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.007402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.500556
• LogD (pH = 7.4): 2.7521563
• Log P: 2.8701987
• 摩尔折射率: 115.412 cm^3
• 极化性: 43.85942 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 3.62
• LOG S: -5.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4