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

• ChemBase编号: 668078
• 分子式: C24H19N5
• 平均质量: 377.44116
• 单一同位素质量: 377.16404563
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc2c1cccc2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H19N5/c1-29(16-19-9-4-8-18-14-25-13-12-20(18)19)24-27-23(15-26-28-24)22-11-5-7-17-6-2-3-10-21(17)22/h2-15H,16H2,1H3
• InChIKey: ZHPFHTVEETUJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-(1-naphthyl)-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): 4.2659936
• LogD (pH = 7.4): 4.3740053
• Log P: 4.375625
• 摩尔折射率: 117.0805 cm^3
• 极化性: 47.36712 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: 4.53
• LOG S: -4.8
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4