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

• ChemBase编号: 494105
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1(c(nc(n1)C(C)C)c1cnc(nc1)NCC)c1c(cncc1)C
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C17H21N7/c1-5-19-17-20-9-13(10-21-17)16-22-15(11(2)3)23-24(16)14-6-7-18-8-12(14)4/h6-11H,5H2,1-4H3,(H,19,20,21)
• InChIKey: XBIZZSKZYIIETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.908446
• LogD (pH = 7.4): 2.476522
• Log P: 2.899574
• 摩尔折射率: 106.9582 cm^3
• 极化性: 36.13954 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5