5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4-phenylpyrimidin-2-amine

• ChemBase编号: 407995
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cnc(nc1c1ccccc1)N)C
• InChI: InChI=1S/C19H23N7/c1-13-22-18(26(24-13)15-8-10-25(2)11-9-15)16-12-21-19(20)23-17(16)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3,(H2,20,21,23)
• InChIKey: YGQZOJRHDCDMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4-phenylpyrimidin-2-amine
• 别名: 5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4-phenylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.093266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0464314
• LogD (pH = 7.4): 0.63349026
• Log P: 2.1874478
• 摩尔折射率: 125.3875 cm^3
• 极化性: 40.37957 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.57
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3