[4-fluoro-3-(isoquinolin-5-yl)phenyl]methanamine

• ChemBase编号: 670723
• 分子式: C16H13FN2
• 平均质量: 252.2862232
• 单一同位素质量: 252.10627665
• SMILES: c1(c2c3c(cncc3)ccc2)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1cccc2c1ccnc2)F
• InChI: InChI=1S/C16H13FN2/c17-16-5-4-11(9-18)8-15(16)14-3-1-2-12-10-19-7-6-13(12)14/h1-8,10H,9,18H2
• InChIKey: ZIVHVXVVVXLBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-3-(isoquinolin-5-yl)phenyl]methanamine
• IUPAC传统名: [4-fluoro-3-(isoquinolin-5-yl)phenyl]methanamine
• 别名: (4-fluoro-3-isoquinolin-5-ylbenzyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4018268
• LogD (pH = 7.4): 0.6893445
• Log P: 2.6607459
• 摩尔折射率: 74.1773 cm^3
• 极化性: 31.015505 Å^3
• 极化表面积: 38.91 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: 1
• Log P: 3.09
• LOG S: -2.67
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 2