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

• ChemBase编号: 600842
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(N3CCC(NCC4(CO)CCOCC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: OCC1(CCOCC1)CNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-10-16-17(21-13-22-18(16)26-14)23-6-2-15(3-7-23)20-11-19(12-24)4-8-25-9-5-19/h10,13,15,20,24H,2-9,11-12H2,1H3
• InChIKey: WCPDTWUVXQCNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}oxan-4-yl)methanol
• 别名: [4-({[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.063852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4328724
• LogD (pH = 7.4): -0.85276353
• Log P: 1.8043592
• 摩尔折射率: 105.4361 cm^3
• 极化性: 40.439472 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.93
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5