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

• ChemBase编号: 664939
• 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)ccs2)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C17H21N5S/c1-12-9-18-22(10-12)11-14-3-6-21(7-4-14)17-16-15(5-8-23-16)19-13(2)20-17/h5,8-10,14H,3-4,6-7,11H2,1-2H3
• InChIKey: ICUFDMDUXYPRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6563187
• LogD (pH = 7.4): 3.727765
• Log P: 3.7287571
• 摩尔折射率: 105.3405 cm^3
• 极化性: 36.016727 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3