N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 740009
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CCC2)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-2-25-13-21-24-17(25)11-12-20-19-15-9-6-10-16(15)22-18(23-19)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,20,22,23)
• InChIKey: JOIKCUKKZQZVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3971105
• LogD (pH = 7.4): 2.850616
• Log P: 2.861029
• 摩尔折射率: 112.5534 cm^3
• 极化性: 37.323982 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.79
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6