N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 437302
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(N2CCN(CC(=O)NCCC3N(CCC3)C)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCC1CCCN1C
• InChI: InChI=1S/C17H28N6O/c1-21-9-2-4-15(21)5-8-18-16(24)14-22-10-12-23(13-11-22)17-19-6-3-7-20-17/h3,6-7,15H,2,4-5,8-14H2,1H3,(H,18,24)
• InChIKey: CYMZZYCSDNKGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.336016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7416768
• LogD (pH = 7.4): -1.8320488
• Log P: 0.12257048
• 摩尔折射率: 96.0462 cm^3
• 极化性: 36.426357 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.48
• LOG S: -2.89
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6