6-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 607709
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)C)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: Cc1nc2cc(C)ccc2c(c1)C(=O)N1CCC(CC1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C22H24N4O2/c1-13-4-5-17-18(11-14(2)23-20(17)10-13)22(28)26-8-6-16(7-9-26)19-12-21(27)25-15(3)24-19/h4-5,10-12,16H,6-9H2,1-3H3,(H,24,25,27)
• InChIKey: ZLUFYBQHWAAOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(2,7-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6976444
• LogD (pH = 7.4): 1.7020245
• Log P: 1.7071027
• 摩尔折射率: 109.185 cm^3
• 极化性: 41.957935 Å^3
• 极化表面积: 74.66 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: 1.56
• LOG S: -3.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2