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

• ChemBase编号: 637427
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(N3CCC(N4CC(O)COCC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-8-15-16(18-11-19-17(15)24-12)20-4-2-13(3-5-20)21-6-7-23-10-14(22)9-21/h8,11,13-14,22H,2-7,9-10H2,1H3
• InChIKey: FLMXORAJLCUDDF-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)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,4-oxazepan-6-ol
• 别名: 4-[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1171631
• LogD (pH = 7.4): 0.6310054
• Log P: 1.8195553
• 摩尔折射率: 96.3015 cm^3
• 极化性: 36.76439 Å^3
• 极化表面积: 61.72 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: 2.03
• LOG S: -2.47
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2