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

• ChemBase编号: 540772
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H26N6O/c1-14(25-6-8-26-9-7-25)13-24(2)19-16-11-21-12-17(16)22-18(23-19)15-4-3-5-20-10-15/h3-5,10,14,21H,6-9,11-13H2,1-2H3
• InChIKey: KFMYOQXSWBISON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8291714
• LogD (pH = 7.4): 1.0234807
• Log P: 1.5525683
• 摩尔折射率: 113.5114 cm^3
• 极化性: 39.75245 Å^3
• 极化表面积: 66.41 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -0.72
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5