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

• ChemBase编号: 388493
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: n1c(nc2c(c1NCc1nc(cs1)CC)CNC2)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H18N6S/c1-2-12-10-24-15(21-12)9-20-17-13-7-19-8-14(13)22-16(23-17)11-4-3-5-18-6-11/h3-6,10,19H,2,7-9H2,1H3,(H,20,22,23)
• InChIKey: ZBBIQLKVYUWUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.312624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.018199591
• LogD (pH = 7.4): 1.6730214
• Log P: 2.1141064
• 摩尔折射率: 106.1306 cm^3
• 极化性: 36.337566 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 0.98
• LOG S: -1.5
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5