4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 381265
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12c(c(sc1ncnc2N1CC(N(CC1)CC(C)C)CCO)C(=O)O)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C18H26N4O3S/c1-11(2)8-21-5-6-22(9-13(21)4-7-23)16-14-12(3)15(18(24)25)26-17(14)20-10-19-16/h10-11,13,23H,4-9H2,1-3H3,(H,24,25)
• InChIKey: LJKBVWNYWKDPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[3-(2-hydroxyethyl)-4-isobutylpiperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2299595
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.087884665
• LogD (pH = 7.4): 0.06745077
• Log P: 0.08862812
• 摩尔折射率: 103.4608 cm^3
• 极化性: 39.172985 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.06
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6