2-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 526698
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN2CC(N(C)C)CCC2)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13-17(20)19(25)22-18(21-13)15-8-6-14(7-9-15)11-24-10-4-5-16(12-24)23(2)3/h6-9,16H,4-5,10-12H2,1-3H3,(H,21,22,25)
• InChIKey: IHNTWTRRCTXVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.317269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1031512
• LogD (pH = 7.4): 0.6065897
• Log P: 0.9414822
• 摩尔折射率: 99.8152 cm^3
• 极化性: 37.232162 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4