N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 695251
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(c2c(nc(n1)C)CNC2)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nc(C)nc2c1CNC2)C
• InChI: InChI=1S/C14H20N6/c1-4-20-6-5-16-13(20)9-19(3)14-11-7-15-8-12(11)17-10(2)18-14/h5-6,15H,4,7-9H2,1-3H3
• InChIKey: TTXFALGJROMNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3143537
• LogD (pH = 7.4): 0.8212085
• Log P: 1.1458968
• 摩尔折射率: 79.9089 cm^3
• 极化性: 29.605576 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.1
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4