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

• ChemBase编号: 408486
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCCOc1c(C)cccc1)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1cccnc1)CCCOc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-16-7-3-4-9-20(16)28-12-6-11-27(2)22-18-14-24-15-19(18)25-21(26-22)17-8-5-10-23-13-17/h3-5,7-10,13,24H,6,11-12,14-15H2,1-2H3
• InChIKey: NLMLOLSCKBYICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[3-(2-methylphenoxy)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4771324
• LogD (pH = 7.4): 3.1669326
• Log P: 3.6053035
• 摩尔折射率: 122.4578 cm^3
• 极化性: 42.946903 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.25
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7