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

• ChemBase编号: 845878
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1(c(nc(n1)C(C)C)c1cnc(nc1)NCC)c1ncccc1
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C16H19N7/c1-4-17-16-19-9-12(10-20-16)15-21-14(11(2)3)22-23(15)13-7-5-6-8-18-13/h5-11H,4H2,1-3H3,(H,17,19,20)
• InChIKey: ZFCMRQLMVMTDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0258934
• LogD (pH = 7.4): 3.0261393
• Log P: 3.0261424
• 摩尔折射率: 102.2305 cm^3
• 极化性: 33.70732 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: 2.55
• LOG S: -3.64
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5