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

• ChemBase编号: 446468
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1c(nc2c(c1NCCn1nnc(c1)C)CNC2)C1CCCC1
• Canonical SMILES: Cc1nnn(c1)CCNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C16H23N7/c1-11-10-23(22-21-11)7-6-18-16-13-8-17-9-14(13)19-15(20-16)12-4-2-3-5-12/h10,12,17H,2-9H2,1H3,(H,18,19,20)
• InChIKey: WMLDZZTZYLPZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.758224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3301883
• LogD (pH = 7.4): 1.2639201
• Log P: 1.5689327
• 摩尔折射率: 101.6765 cm^3
• 极化性: 33.454 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 0.97
• LOG S: -1.31
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5