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

• ChemBase编号: 487292
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C23H21FN4O/c1-15-21(24)23(29)27-22(26-15)17-8-6-16(7-9-17)13-28(2)14-19-5-3-4-18-12-25-11-10-20(18)19/h3-12H,13-14H2,1-2H3,(H,26,27,29)
• InChIKey: FXFDSSHAZNZWRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2406454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28257763
• LogD (pH = 7.4): 1.7901138
• Log P: 1.9701806
• 摩尔折射率: 113.4908 cm^3
• 极化性: 43.429466 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: 2.81
• LOG S: -4.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5