2-methyl-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 547006
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(nc2c1CNC2)C)NCCCOc1cnccc1
• Canonical SMILES: Cc1nc(NCCCOc2cccnc2)c2c(n1)CNC2
• InChI: InChI=1S/C15H19N5O/c1-11-19-14-10-17-9-13(14)15(20-11)18-6-3-7-21-12-4-2-5-16-8-12/h2,4-5,8,17H,3,6-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: BCPBZPGAMACCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[3-(pyridin-3-yloxy)propyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.97893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3689336
• LogD (pH = 7.4): 0.3024484
• Log P: 0.6163656
• 摩尔折射率: 82.3951 cm^3
• 极化性: 30.813057 Å^3
• 极化表面积: 71.96 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: 0.68
• LOG S: -0.85
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6