4-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 363766
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(c(sc1ncnc2N(Cc1c(CN(C)C)cccc1)C)C(=O)O)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1ncnc2c1c(C)c(s2)C(=O)O)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-15-17(20-11-21-18(15)26-16(12)19(24)25)23(4)10-14-8-6-5-7-13(14)9-22(2)3/h5-8,11H,9-10H2,1-4H3,(H,24,25)
• InChIKey: BSEUKNHLHYQXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3557432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2317232
• LogD (pH = 7.4): 1.2223244
• Log P: 1.233261
• 摩尔折射率: 105.9939 cm^3
• 极化性: 39.625072 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6