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

• ChemBase编号: 434787
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1nc(N2CCOCC(C2)(O)CN2CCCC2)c2c(n1)scc2
• InChI: InChI=1S/C17H24N4O2S/c1-13-18-15(14-4-9-24-16(14)19-13)21-7-8-23-12-17(22,11-21)10-20-5-2-3-6-20/h4,9,22H,2-3,5-8,10-12H2,1H3
• InChIKey: WITMCHVYFSTGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-methylthieno[2,3-d]pyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.267086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6185441
• LogD (pH = 7.4): 0.021723256
• Log P: 1.8539746
• 摩尔折射率: 95.8682 cm^3
• 极化性: 36.768185 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.24
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3