1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 564669
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(c2sccc2ncn1)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1scc2)C(=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-9(18)16-3-4-17(7-10(19)6-16)13-12-11(2-5-20-12)14-8-15-13/h2,5,8,10,19H,3-4,6-7H2,1H3
• InChIKey: ACRJQQXAFFUDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45088822
• LogD (pH = 7.4): 0.4577033
• Log P: 0.45779094
• 摩尔折射率: 76.7163 cm^3
• 极化性: 29.869946 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1