2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 825109
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H29N5O2/c1-15-11-16(2)27-21(26-15)7-8-24-22(29)14-20-23(30)25-9-10-28(20)19-12-17-5-3-4-6-18(17)13-19/h3-6,11,19-20H,7-10,12-14H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: PYCRXMCMEJQVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.837545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42475218
• LogD (pH = 7.4): 1.0538985
• Log P: 1.2577341
• 摩尔折射率: 115.0882 cm^3
• 极化性: 44.249847 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6