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

• ChemBase编号: 863561
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2C(CCc3ncccc3)CCCC2)cccc1
• Canonical SMILES: Cc1nc([nH]c(=O)c1F)c1ccccc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C24H27FN4O/c1-17-22(25)24(30)28-23(27-17)21-11-3-2-8-18(21)16-29-15-7-5-10-20(29)13-12-19-9-4-6-14-26-19/h2-4,6,8-9,11,14,20H,5,7,10,12-13,15-16H2,1H3,(H,27,28,30)
• InChIKey: OYPKXRDGLUQXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.283565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73948354
• LogD (pH = 7.4): 2.1843562
• Log P: 2.3656218
• 摩尔折射率: 117.785 cm^3
• 极化性: 44.322117 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6