1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 740088
• 分子式: C16H19ClN6S
• 平均质量: 362.88026
• 单一同位素质量: 362.10804332
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2c3c(scc3C)ncn2)CC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCN(CC1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H19ClN6S/c1-10-8-24-16-13(10)15(18-9-19-16)23-5-3-22(4-6-23)7-12-14(17)11(2)20-21-12/h8-9H,3-7H2,1-2H3,(H,20,21)
• InChIKey: DFBBWZUVNRQWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}-5-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5307443
• LogD (pH = 7.4): 3.0284162
• Log P: 3.0403378
• 摩尔折射率: 99.4222 cm^3
• 极化性: 37.047333 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3