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

• ChemBase编号: 511675
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2ccncn2)c2c(n1)ccs2
• InChI: InChI=1S/C16H17N5S/c1-11-19-14-5-8-22-15(14)16(20-11)21-7-2-3-12(9-21)13-4-6-17-10-18-13/h4-6,8,10,12H,2-3,7,9H2,1H3
• InChIKey: XLWNZCZHOXBBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1092765
• LogD (pH = 7.4): 3.1799216
• Log P: 3.1809015
• 摩尔折射率: 87.9549 cm^3
• 极化性: 33.814907 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.56
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2