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

• ChemBase编号: 432920
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(nc2c(c1NCc1nc(sc1)CCC)CNC2)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H20N6S/c1-2-4-16-22-13(11-25-16)8-21-18-14-9-20-10-15(14)23-17(24-18)12-5-3-6-19-7-12/h3,5-7,11,20H,2,4,8-10H2,1H3,(H,21,23,24)
• InChIKey: CLHCAMUOSTWEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-propyl-1,3-thiazol-4-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: 16.808512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4011747
• LogD (pH = 7.4): 2.0930836
• Log P: 2.5343456
• 摩尔折射率: 110.7316 cm^3
• 极化性: 38.17831 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 0.89
• LOG S: -1.52
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6