3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine

• ChemBase编号: 621921
• 分子式: C16H14FN3
• 平均质量: 267.3008632
• 单一同位素质量: 267.11717568
• SMILES: N(c1c(F)cncc1)(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1ccncc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C16H14FN3/c1-20(16-6-8-19-10-15(16)17)11-13-4-2-3-12-9-18-7-5-14(12)13/h2-10H,11H2,1H3
• InChIKey: PFDXTORMPZMBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine
• IUPAC传统名: 3-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylpyridin-4-amine
• 别名: 3-fluoro-N-(5-isoquinolinylmethyl)-N-methyl-4-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.718179
• LogD (pH = 7.4): 2.466922
• Log P: 2.5025966
• 摩尔折射率: 77.452 cm^3
• 极化性: 30.106544 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.98
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3