2-(pyridin-4-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 561119
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C18H19N5S/c1-12(8-13-4-7-24-11-13)21-18-15-9-20-10-16(15)22-17(23-18)14-2-5-19-6-3-14/h2-7,11-12,20H,8-10H2,1H3,(H,21,22,23)
• InChIKey: UOWHGCQIBHRMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.81253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80166566
• LogD (pH = 7.4): 2.489602
• Log P: 2.9361422
• 摩尔折射率: 108.6564 cm^3
• 极化性: 37.21226 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.8
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5