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

• ChemBase编号: 395437
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CNC2)C1CCCC1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C17H25N7/c1-2-24-11-20-23-15(24)7-8-19-17-13-9-18-10-14(13)21-16(22-17)12-5-3-4-6-12/h11-12,18H,2-10H2,1H3,(H,19,21,22)
• InChIKey: ZFBKXSVGNDXHEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.548374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.76529753
• LogD (pH = 7.4): 0.829776
• Log P: 1.1350179
• 摩尔折射率: 97.1909 cm^3
• 极化性: 35.293446 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 0.81
• LOG S: -1.27
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6