ethyl 2-[(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 383806
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)NCC(=O)OCC)CC1)C1OCCC1
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H27N5O4/c1-2-26-16(24)12-21-18-19-10-14(11-20-18)13-22-5-7-23(8-6-22)17(25)15-4-3-9-27-15/h10-11,15H,2-9,12-13H2,1H3,(H,19,20,21)
• InChIKey: FGISIPRRMWBYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl [(5-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 16.197523
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7346127
• LogD (pH = 7.4): -0.36642808
• Log P: -0.3589722
• 摩尔折射率: 101.0681 cm^3
• 极化性: 38.25989 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8