N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 559075
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(NC(c3nc(c(s3)C)C)CC)ncnc1n(nc2C)C
• Canonical SMILES: CCC(c1sc(c(n1)C)C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H20N6S/c1-6-11(15-18-8(2)10(4)22-15)19-13-12-9(3)20-21(5)14(12)17-7-16-13/h7,11H,6H2,1-5H3,(H,16,17,19)
• InChIKey: VPUCHRRRHVZDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.288336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5660466
• LogD (pH = 7.4): 2.3560157
• Log P: 2.3874912
• 摩尔折射率: 100.8185 cm^3
• 极化性: 33.276733 Å^3
• 极化表面积: 68.52 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: 3.09
• LOG S: -4.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4