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

• ChemBase编号: 519599
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(c(sc1ncnc2N1CCC(CC1)N(CCC)CCC)C(=O)O)C
• Canonical SMILES: CCCN(C1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)O)CCC
• InChI: InChI=1S/C19H28N4O2S/c1-4-8-22(9-5-2)14-6-10-23(11-7-14)17-15-13(3)16(19(24)25)26-18(15)21-12-20-17/h12,14H,4-11H2,1-3H3,(H,24,25)
• InChIKey: YGCHKZNZDJGILE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3598692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3509988
• LogD (pH = 7.4): 1.3536128
• Log P: 1.353638
• 摩尔折射率: 106.8349 cm^3
• 极化性: 40.365665 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7