7-fluoro-1-methyl-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 392174
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C22H20FN3O/c1-14-19-12-18(23)9-8-16(19)10-11-26(14)22(27)20-13-24-15(2)25-21(20)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: YWGIBEHYUDUVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.162669
• LogD (pH = 7.4): 4.162828
• Log P: 4.16283
• 摩尔折射率: 103.5401 cm^3
• 极化性: 39.967896 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2