5-methyl-4-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 852022
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c12c(c(sc1ncnc2N(CCN1C(=O)CCCC1)C)C(=O)O)C
• Canonical SMILES: O=C1CCCCN1CCN(c1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C16H20N4O3S/c1-10-12-14(17-9-18-15(12)24-13(10)16(22)23)19(2)7-8-20-6-4-3-5-11(20)21/h9H,3-8H2,1-2H3,(H,22,23)
• InChIKey: YZTIWEMKLJZQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.366461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10562658
• LogD (pH = 7.4): -1.2369802
• Log P: 1.7513019
• 摩尔折射率: 92.6252 cm^3
• 极化性: 34.592236 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.84
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5