N-ethyl-5-{1-[1-(pyridin-4-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine

• ChemBase编号: 487653
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1n(cc(n1)c1cnc(nc1)NCC)C(c1ccncc1)CC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)C(c1ccncc1)CC
• InChI: InChI=1S/C16H19N7/c1-3-15(12-5-7-17-8-6-12)23-11-14(21-22-23)13-9-19-16(18-4-2)20-10-13/h5-11,15H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: SQBIGTYHLOKLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[1-(pyridin-4-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{1-[1-(pyridin-4-yl)propyl]-1,2,3-triazol-4-yl}pyrimidin-2-amine
• 别名: N-ethyl-5-[1-(1-pyridin-4-ylpropyl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.425006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9490498
• LogD (pH = 7.4): 2.0819921
• Log P: 2.0840657
• 摩尔折射率: 101.0338 cm^3
• 极化性: 34.38698 Å^3
• 极化表面积: 81.41 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: 1.06
• LOG S: -1.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6