4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 733774
• 分子式: C16H22N4S2
• 平均质量: 334.50268
• 单一同位素质量: 334.12858872
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)N2CCSCC2)c2c(n1)scc2
• InChI: InChI=1S/C16H22N4S2/c1-12-17-15(14-4-9-22-16(14)18-12)20-5-2-13(3-6-20)19-7-10-21-11-8-19/h4,9,13H,2-3,5-8,10-11H2,1H3
• InChIKey: FFCMURRVJVKJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine
• 别名: 2-methyl-4-(4-thiomorpholin-4-ylpiperidin-1-yl)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): -0.26375967
• LogD (pH = 7.4): 1.5668886
• Log P: 2.9424195
• 摩尔折射率: 96.1927 cm^3
• 极化性: 36.65844 Å^3
• 极化表面积: 32.26 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: 2.46
• LOG S: -2.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2