1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 571503
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2c(ncn1)[nH]nc2)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCN(CC1)c1ncnc2c1cn[nH]2
• InChI: InChI=1S/C17H18N8S/c1-4-24(17-14-7-22-23-15(14)19-10-20-17)5-2-12(1)16-18-3-6-25(16)8-13-9-26-11-21-13/h3,6-7,9-12H,1-2,4-5,8H2,(H,19,20,22,23)
• InChIKey: WZEOLQOODAUSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.318629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55312246
• LogD (pH = 7.4): 0.9815357
• Log P: 1.4054716
• 摩尔折射率: 100.8193 cm^3
• 极化性: 37.29726 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.95
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4