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

• ChemBase编号: 386681
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c2sccc2ncn1)N1CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1scc2)CC(=O)O
• InChI: InChI=1S/C13H16N4O3S/c18-9-5-16(7-11(19)20)2-3-17(6-9)13-12-10(1-4-21-12)14-8-15-13/h1,4,8-9,18H,2-3,5-7H2,(H,19,20)
• InChIKey: IEHLVHNRIPLOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• 别名: (6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6191103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7521906
• LogD (pH = 7.4): -2.2092052
• Log P: -1.7638916
• 摩尔折射率: 78.5297 cm^3
• 极化性: 30.726782 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.61
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3