1-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 861655
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cn(c(c1)CN1CCC(c2nc(nc(c2)O)C)CC1)C)C(=O)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-12(23)15-8-16(21(3)10-15)11-22-6-4-14(5-7-22)17-9-18(24)20-13(2)19-17/h8-10,14H,4-7,11H2,1-3H3,(H,19,20,24)
• InChIKey: AWBHPXJZOQQHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.693215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1297404
• LogD (pH = 7.4): 1.6361068
• Log P: 1.8589289
• 摩尔折射率: 94.5073 cm^3
• 极化性: 35.482334 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: 0.08
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4