2-methyl-6-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 466202
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)c2cc(n3cccc3)c(cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)n1cccc1)C)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-5-6-18(13-20(15)25-9-3-4-10-25)22(28)26-11-7-17(8-12-26)19-14-21(27)24-16(2)23-19/h3-6,9-10,13-14,17H,7-8,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: UCIDAKBKKWSHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{1-[4-methyl-3-(pyrrol-1-yl)benzoyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3795109
• LogD (pH = 7.4): 2.3746376
• Log P: 2.3795965
• 摩尔折射率: 120.4246 cm^3
• 极化性: 41.556053 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3