5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 581217
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: C(=O)(N1CCN(Cc2cnc(c3sccc3)nc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H19N5OS/c24-18(15-3-1-5-19-15)23-8-6-22(7-9-23)13-14-11-20-17(21-12-14)16-4-2-10-25-16/h1-5,10-12,19H,6-9,13H2
• InChIKey: OYPLYOHCZBNYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0456882
• LogD (pH = 7.4): 1.7182178
• Log P: 1.7392511
• 摩尔折射率: 109.1941 cm^3
• 极化性: 37.631237 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4