ethyl 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole-2-carboxylate

• ChemBase编号: 518958
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(c([nH]c2c1cccc2)C(=O)OCC)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CN1CCN(CC1)c1ncc(cn1)F)cccc2
• InChI: InChI=1S/C20H22FN5O2/c1-2-28-19(27)18-16(15-5-3-4-6-17(15)24-18)13-25-7-9-26(10-8-25)20-22-11-14(21)12-23-20/h3-6,11-12,24H,2,7-10,13H2,1H3
• InChIKey: VHEUVVAESQIETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole-2-carboxylate
• 别名: ethyl 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1H-indole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.847348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.604858
• LogD (pH = 7.4): 2.8310897
• Log P: 2.929908
• 摩尔折射率: 105.7139 cm^3
• 极化性: 40.41199 Å^3
• 极化表面积: 74.35 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: 2.67
• LOG S: -3.27
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6