1-methyl-2-{thieno[3,2-d]pyrimidin-4-ylmethyl}piperidine

• ChemBase编号: 435923
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: c12c(CC3N(C)CCCC3)ncnc2ccs1
• Canonical SMILES: CN1CCCCC1Cc1ncnc2c1scc2
• InChI: InChI=1S/C13H17N3S/c1-16-6-3-2-4-10(16)8-12-13-11(5-7-17-13)14-9-15-12/h5,7,9-10H,2-4,6,8H2,1H3
• InChIKey: QBFHXGHUSAAAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{thieno[3,2-d]pyrimidin-4-ylmethyl}piperidine
• IUPAC传统名: 1-methyl-2-{thieno[3,2-d]pyrimidin-4-ylmethyl}piperidine
• 别名: 4-[(1-methylpiperidin-2-yl)methyl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44313878
• LogD (pH = 7.4): 1.2964065
• Log P: 2.481625
• 摩尔折射率: 70.2225 cm^3
• 极化性: 28.334204 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.52
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2