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

• ChemBase编号: 446319
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H20FN3O/c1-12-16-10-15(19)6-4-13(16)8-9-22(12)18(23)14-5-7-17(20-11-14)21(2)3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: VKKUBQLIGSLFRY-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,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9798048
• LogD (pH = 7.4): 3.0782819
• Log P: 3.0797057
• 摩尔折射率: 90.0724 cm^3
• 极化性: 32.971066 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2