4-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 732510
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12c(c(sc1ncnc2N(CC1CN(CCC1)CCOC)C)C(=O)O)C
• Canonical SMILES: COCCN1CCCC(C1)CN(c1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-14-16(19-11-20-17(14)26-15(12)18(23)24)21(2)9-13-5-4-6-22(10-13)7-8-25-3/h11,13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: KXMUDBYCFWWJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3461056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.047835812
• LogD (pH = 7.4): 0.041115902
• Log P: 0.049409367
• 摩尔折射率: 104.0524 cm^3
• 极化性: 39.243526 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7