N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 566837
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(c2c(nc(n1)C)CNC2)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1nc(N(Cc2csc(n2)C(C)C)C)c2c(n1)CNC2
• InChI: InChI=1S/C15H21N5S/c1-9(2)15-19-11(8-21-15)7-20(4)14-12-5-16-6-13(12)17-10(3)18-14/h8-9,16H,5-7H2,1-4H3
• InChIKey: MVIRLELDYVPKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-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): 0.7810621
• LogD (pH = 7.4): 2.379047
• Log P: 2.686987
• 摩尔折射率: 86.3101 cm^3
• 极化性: 32.410984 Å^3
• 极化表面积: 53.94 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: 1.3
• LOG S: -1.51
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4