5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 771767
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(N2CCN(C(=O)c3[nH]cc(c3)C#N)CC2)nc(cc(n1)C)C
• Canonical SMILES: N#Cc1cc([nH]c1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18N6O/c1-11-7-12(2)20-16(19-11)22-5-3-21(4-6-22)15(23)14-8-13(9-17)10-18-14/h7-8,10,18H,3-6H2,1-2H3
• InChIKey: PPQMCVXLUXFBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• 别名: 5-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.1516285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77200097
• LogD (pH = 7.4): 0.881799
• Log P: 0.8834755
• 摩尔折射率: 87.6296 cm^3
• 极化性: 31.846102 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.4
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2