5-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 512693
• 分子式: C20H16FN5
• 平均质量: 345.3729432
• 单一同位素质量: 345.13897376
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H16FN5/c1-26(13-16-4-2-3-15-11-22-10-9-18(15)16)20-24-19(12-23-25-20)14-5-7-17(21)8-6-14/h2-12H,13H2,1H3
• InChIKey: DXXKNDVZQRFGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-(5-isoquinolinylmethyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4191773
• LogD (pH = 7.4): 3.5272303
• Log P: 3.5288506
• 摩尔折射率: 100.8467 cm^3
• 极化性: 39.30431 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.1
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4