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

• ChemBase编号: 581835
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12c(nc(nc1N(Cc1nc(sc1)C(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2csc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6S/c1-6-7-14-20-15(13-8-18-23(5)16(13)21-14)22(4)9-12-10-24-17(19-12)11(2)3/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: ICEYVINGOOFVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.011223
• LogD (pH = 7.4): 4.106045
• Log P: 4.1073976
• 摩尔折射率: 109.4413 cm^3
• 极化性: 37.032475 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.39
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6