5-fluoro-6-methyl-2-[2-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 770487
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN(Cc2ncccc2C)C)cccc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C20H21FN4O/c1-13-7-6-10-22-17(13)12-25(3)11-15-8-4-5-9-16(15)19-23-14(2)18(21)20(26)24-19/h4-10H,11-12H2,1-3H3,(H,23,24,26)
• InChIKey: PNAZFBSEYSQDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.57576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0909512
• LogD (pH = 7.4): 2.297488
• Log P: 2.237283
• 摩尔折射率: 101.5596 cm^3
• 极化性: 37.684334 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5