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

• ChemBase编号: 426169
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN2Cc3c(cc(cc3)OC)CC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C22H22FN3O2/c1-14-20(23)22(27)25-21(24-14)19-6-4-3-5-17(19)13-26-10-9-15-11-18(28-2)8-7-16(15)12-26/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: UYEBDCFMFSOGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1567125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1548247
• LogD (pH = 7.4): 2.569271
• Log P: 2.5725517
• 摩尔折射率: 108.9703 cm^3
• 极化性: 40.371105 Å^3
• 极化表面积: 53.93 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: 3.03
• LOG S: -4.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4