N-(isoquinolin-5-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 568417
• 分子式: C21H16F3N5
• 平均质量: 395.3804496
• 单一同位素质量: 395.1357802
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc(c1)C(F)(F)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H16F3N5/c1-29(13-16-6-2-5-15-11-25-9-8-18(15)16)20-27-19(12-26-28-20)14-4-3-7-17(10-14)21(22,23)24/h2-12H,13H2,1H3
• InChIKey: PARHKWFCWFDFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-[3-(trifluoromethyl)phenyl]-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): 4.1543455
• LogD (pH = 7.4): 4.262377
• Log P: 4.263997
• 摩尔折射率: 106.604 cm^3
• 极化性: 40.52604 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.28
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4