4-{1-hydroxy-2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol

• ChemBase编号: 363562
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(CNC1CCN(CC1)c1nc(C)nc2c1ccs2)O
• InChI: InChI=1S/C20H24N4O2S/c1-13-22-19(17-8-11-27-20(17)23-13)24-9-6-15(7-10-24)21-12-18(26)14-2-4-16(25)5-3-14/h2-5,8,11,15,18,21,25-26H,6-7,9-10,12H2,1H3
• InChIKey: QNGDGVWZBXHNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol
• IUPAC传统名: 4-{1-hydroxy-2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol
• 别名: 4-(1-hydroxy-2-{[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.134171
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34754986
• LogD (pH = 7.4): 0.9559572
• Log P: 2.2798755
• 摩尔折射率: 108.0939 cm^3
• 极化性: 41.45752 Å^3
• 极化表面积: 81.51 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: 3
• Log P: 1.78
• LOG S: -1.94
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5