1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 599158
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)scc2
• InChI: InChI=1S/C17H21N5S/c1-13-19-16(15-6-12-23-17(15)20-13)21-9-3-14(4-10-21)5-11-22-8-2-7-18-22/h2,6-8,12,14H,3-5,9-11H2,1H3
• InChIKey: BRDPGBXQDHUAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4340966
• LogD (pH = 7.4): 3.5414467
• Log P: 3.5430071
• 摩尔折射率: 105.3019 cm^3
• 极化性: 35.43918 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4