5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase编号: 603279
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-14-19-11-17(22)8-7-15(19)9-10-26(14)20(27)16-12-23-21(24-13-16)25-18-5-3-2-4-6-18/h2-8,11-14H,9-10H2,1H3,(H,23,24,25)
• InChIKey: HXFFYNHYAMOAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine
• 别名: 5-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-N-phenylpyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.806385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7900732
• LogD (pH = 7.4): 3.7900765
• Log P: 3.7900782
• 摩尔折射率: 102.5837 cm^3
• 极化性: 37.98981 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 58.12 Å^2