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

• ChemBase编号: 715019
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C18H20FN3O/c1-3-4-17-16(10-20-11-21-17)18(23)22-8-7-13-5-6-14(19)9-15(13)12(22)2/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: HRTHMIDZEQBSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-(4-propylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-(4-propylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-[(4-propylpyrimidin-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): 2.9478252
• LogD (pH = 7.4): 2.947841
• Log P: 2.9478412
• 摩尔折射率: 87.9709 cm^3
• 极化性: 32.713764 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3