5-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 498417
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N(Cc1ncncc1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N(Cc1ccncn1)C
• InChI: InChI=1S/C16H16N6O/c1-22(10-13-6-7-17-11-18-13)16-20-15(9-19-21-16)12-4-3-5-14(8-12)23-2/h3-9,11H,10H2,1-2H3
• InChIKey: KFEDAFTZOMUGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-N-methyl-N-(4-pyrimidinylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.614533
• LogD (pH = 7.4): 1.6146332
• Log P: 1.6146345
• 摩尔折射率: 88.9423 cm^3
• 极化性: 33.75039 Å^3
• 极化表面积: 76.92 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.26
• 极化表面积: 76.92 Å^2
• 可自由旋转的化学键: 4