1-{4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 500665
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H19N5O2/c1-11-13(12(2)22)10-18-16(19-11)21-8-6-20(7-9-21)15(23)14-4-3-5-17-14/h3-5,10,17H,6-9H2,1-2H3
• InChIKey: SJYITZPAOZXIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 13.75274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4523914
• LogD (pH = 7.4): 0.4536405
• Log P: 0.4536566
• 摩尔折射率: 87.7193 cm^3
• 极化性: 31.9964 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3