4-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 478585
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c12c(c(sc1ncnc2N(Cc1cc2c(OCO2)cc1)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O4S/c1-9-13-15(18-7-19-16(13)25-14(9)17(21)22)20(2)6-10-3-4-11-12(5-10)24-8-23-11/h3-5,7H,6,8H2,1-2H3,(H,21,22)
• InChIKey: XYHIBYRIHXWLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3557863
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.324781
• LogD (pH = 7.4): 0.19357146
• Log P: 3.192895
• 摩尔折射率: 93.2181 cm^3
• 极化性: 35.111027 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4