4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 835835
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c12c(c(sc1ncnc2N1CC(C(=O)NCC)CC1)C(=O)O)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H18N4O3S/c1-3-16-13(20)9-4-5-19(6-9)12-10-8(2)11(15(21)22)23-14(10)18-7-17-12/h7,9H,3-6H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: GWKHVLPXKAHFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{3-[(ethylamino)carbonyl]pyrrolidin-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3575606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46490392
• LogD (pH = 7.4): -1.596137
• Log P: 1.4013456
• 摩尔折射率: 87.933 cm^3
• 极化性: 32.763577 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.1
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4