5-(4-cyclohexylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 552395
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc(cc1)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N5/c1-27(16-17-6-5-13-23-14-17)22-25-21(15-24-26-22)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8,16H2,1H3
• InChIKey: IYIVEABCHQUPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-methyl-N-(3-pyridinylmethyl)-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): 4.4392743
• LogD (pH = 7.4): 4.51065
• Log P: 4.511661
• 摩尔折射率: 110.3717 cm^3
• 极化性: 42.407574 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: 4.8
• LOG S: -5.53
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5