N-methyl-5-(naphthalen-1-yl)-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 374036
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(CCC1CCOCC1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc2c1cccc2)CCC1CCOCC1
• InChI: InChI=1S/C21H24N4O/c1-25(12-9-16-10-13-26-14-11-16)21-23-20(15-22-24-21)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,15-16H,9-14H2,1H3
• InChIKey: DJQGQESRBQYJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(naphthalen-1-yl)-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-5-(naphthalen-1-yl)-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: N-methyl-5-(1-naphthyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-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): 3.6676726
• LogD (pH = 7.4): 3.6677487
• Log P: 3.6677496
• 摩尔折射率: 106.1461 cm^3
• 极化性: 42.02644 Å^3
• 极化表面积: 51.14 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: 3.87
• LOG S: -4.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5