5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine

• ChemBase编号: 685434
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H21N5O/c1-13-5-4-6-16(21-13)11-14(2)22-19-23-18(12-20-24-19)15-7-9-17(25-3)10-8-15/h4-10,12,14H,11H2,1-3H3,(H,22,23,24)
• InChIKey: LRMAIUZOEJVQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.422043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7911425
• LogD (pH = 7.4): 2.4490628
• Log P: 2.4701645
• 摩尔折射率: 99.596 cm^3
• 极化性: 38.183147 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.56
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5