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

• ChemBase编号: 447474
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c12c(nc(nc1N1CCN(Cc3nc(sc3)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)Cc2csc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N7S/c1-4-5-16-21-17-15(10-19-23(17)3)18(22-16)25-8-6-24(7-9-25)11-14-12-26-13(2)20-14/h10,12H,4-9,11H2,1-3H3
• InChIKey: NEIZZRWFYFRKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 1-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9770341
• LogD (pH = 7.4): 2.7238362
• Log P: 2.7491078
• 摩尔折射率: 116.29 cm^3
• 极化性: 39.675407 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 0.76
• LOG S: -3.4
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5