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

• ChemBase编号: 681221
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(nc2c1CNC2)c1cccnc1)C)C
• InChI: InChI=1S/C22H26N6/c1-27(2)14-17-7-4-5-8-18(17)15-28(3)22-19-12-24-13-20(19)25-21(26-22)16-9-6-10-23-11-16/h4-11,24H,12-15H2,1-3H3
• InChIKey: QBVPYFMORQTETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N-methyl-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): -2.2159667
• LogD (pH = 7.4): 1.1772436
• Log P: 3.0916195
• 摩尔折射率: 125.1543 cm^3
• 极化性: 43.887966 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 1.9
• LOG S: -2.54
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6