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

• ChemBase编号: 710480
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C20H22N6/c1-3-14-4-5-16(23-10-14)13-26(2)20-17-11-22-12-18(17)24-19(25-20)15-6-8-21-9-7-15/h4-10,22H,3,11-13H2,1-2H3
• InChIKey: APCPJFFWYJSGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-2-(4-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): 0.8285725
• LogD (pH = 7.4): 2.562707
• Log P: 3.0050282
• 摩尔折射率: 113.5747 cm^3
• 极化性: 39.52229 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.34
• LOG S: -0.56
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5