3-fluoro-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 845452
• 分子式: C20H19FN4
• 平均质量: 334.3900632
• 单一同位素质量: 334.15937485
• SMILES: N1(c2c(CNc3ncccc3F)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Fc1cccnc1NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19FN4/c21-18-8-4-10-22-19(18)24-13-16-7-3-11-23-20(16)25-12-9-15-5-1-2-6-17(15)14-25/h1-8,10-11H,9,12-14H2,(H,22,24)
• InChIKey: GIXNTOXMBYXWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-fluoropyridin-2-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-3-fluoropyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.134052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2534297
• LogD (pH = 7.4): 3.917118
• Log P: 3.9391747
• 摩尔折射率: 99.7448 cm^3
• 极化性: 36.20184 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.33
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4