2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 478382
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H19N5OS/c1-10-18-14(9-15(23)19-10)12-3-6-22(7-4-12)16-13-5-8-24-17(13)21-11(2)20-16/h5,8-9,12H,3-4,6-7H2,1-2H3,(H,18,19,23)
• InChIKey: QKLBCEDPEHPOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.839955
• LogD (pH = 7.4): 3.9473076
• Log P: 3.9488704
• 摩尔折射率: 95.3523 cm^3
• 极化性: 35.548424 Å^3
• 极化表面积: 75.03 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2