5-[1-tert-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

• ChemBase编号: 448768
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(n(n1)C(C)(C)C)c1cnc(nc1)NC)C1(CC1)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C(C)(C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-19(2,3)26-16(14-12-22-18(21-4)23-13-14)24-17(25-26)20(10-11-20)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: FFSRGRGUPPBZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-tert-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-tert-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-N-methylpyrimidin-2-amine
• 别名: 5-[1-tert-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.09121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8237832
• LogD (pH = 7.4): 3.8240178
• Log P: 3.8240209
• 摩尔折射率: 136.9608 cm^3
• 极化性: 39.313652 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5