2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 637024
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(CC(=O)N(Cc2ncncc2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncn1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-25(13-17-6-7-22-14-24-17)20(27)12-19-21(28)23-8-9-26(19)18-10-15-4-2-3-5-16(15)11-18/h2-7,14,18-19H,8-13H2,1H3,(H,23,28)
• InChIKey: BOHLZWDNOBTHHB-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-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1645311
• LogD (pH = 7.4): 0.28703764
• Log P: 0.47594768
• 摩尔折射率: 106.0696 cm^3
• 极化性: 40.723076 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.878681
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.71
• LOG S: -1.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5