1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 564350
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: C1(C(=O)N2CC(CN(c3c4c(ncn3)scc4)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H20N4O3S/c21-9-16(2-3-16)15(23)20-5-4-19(7-11(22)8-20)13-12-1-6-24-14(12)18-10-17-13/h1,6,10-11,21-22H,2-5,7-9H2
• InChIKey: UCVDWTRIOZHDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• 别名: 1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.343518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48366994
• LogD (pH = 7.4): 0.4943046
• Log P: 0.49444205
• 摩尔折射率: 90.7158 cm^3
• 极化性: 34.673115 Å^3
• 极化表面积: 89.79 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: 2
• Log P: -1.02
• LOG S: -2.18
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3