1-(5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 747272
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cn(c(c1)CN1CCN(c2cc(ncn2)CC)CC1)C)C(=O)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H25N5O/c1-4-16-10-18(20-13-19-16)23-7-5-22(6-8-23)12-17-9-15(14(2)24)11-21(17)3/h9-11,13H,4-8,12H2,1-3H3
• InChIKey: SKRPBORWQDZLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9367947
• LogD (pH = 7.4): 1.9058574
• Log P: 1.9369444
• 摩尔折射率: 97.2813 cm^3
• 极化性: 36.083054 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5