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

• ChemBase编号: 373680
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(cnn1)CC)C(Nc1nc2c(N(CC2)c2ccccc2)cn1)C
• Canonical SMILES: CCn1cnnc1C(Nc1ncc2c(n1)CCN2c1ccccc1)C
• InChI: InChI=1S/C18H21N7/c1-3-24-12-20-23-17(24)13(2)21-18-19-11-16-15(22-18)9-10-25(16)14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,19,21,22)
• InChIKey: PAYIFXILJXOGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7936002
• LogD (pH = 7.4): 1.8024652
• Log P: 1.8025795
• 摩尔折射率: 100.2266 cm^3
• 极化性: 36.098904 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5