1-[1-methyl-5-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 515703
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(cn(c(c1)CN(C(Cc1nccnc1)C)C)C)C(=O)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H22N4O/c1-12(7-15-9-17-5-6-18-15)19(3)11-16-8-14(13(2)21)10-20(16)4/h5-6,8-10,12H,7,11H2,1-4H3
• InChIKey: GEWXIBHUSPITKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)pyrrol-3-yl]ethanone
• 别名: 1-(1-methyl-5-{[methyl(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4068738
• LogD (pH = 7.4): 0.28135654
• Log P: 0.7200393
• 摩尔折射率: 83.4313 cm^3
• 极化性: 31.990364 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6