N,N,4-trimethyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 459506
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1nn(c(n1)c1cnc(nc1C)N(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C16H19N7/c1-10-8-13(6-7-17-10)23-15(20-12(3)21-23)14-9-18-16(22(4)5)19-11(14)2/h6-9H,1-5H3
• InChIKey: WINPLLDGLCFMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42430565
• LogD (pH = 7.4): 1.2387642
• Log P: 1.9115989
• 摩尔折射率: 101.3848 cm^3
• 极化性: 34.217434 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 2.84
• LOG S: -3.88
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3