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

• ChemBase编号: 690973
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nc(nc2c1CNC2)C1CCCC1)C
• InChI: InChI=1S/C19H29N7/c1-12(2)8-15(19-21-11-22-26(19)3)23-18-14-9-20-10-16(14)24-17(25-18)13-6-4-5-7-13/h11-13,15,20H,4-10H2,1-3H3,(H,23,24,25)
• InChIKey: DUQYXUWJVGRPBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.551477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0930667
• LogD (pH = 7.4): 2.6856432
• Log P: 2.988917
• 摩尔折射率: 115.9202 cm^3
• 极化性: 39.038406 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: 1.74
• LOG S: -2.27
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6